Magnetocaloric behavior in ternary europium indides EuT5In: Probing the design capability of first-principles-based methods on the multifaceted magnetic materials

Bigun, Inna; Steinberg, Simon; Smetana, Volodymyr; Mudryk, Yaroslav; Kalychak, Yaroslav; Havela, Ladislav; Pecharsky, Vitalij; Mudring, Anja -Verena

doi:10.1021/acs.chemmater.6b04782

Title: Magnetocaloric behavior in ternary europium indides EuT₅In: Probing the design capability of first-principles-based methods on the multifaceted magnetic materials

Journal Article · Fri Jan 27 00:00:00 EST 2017 · Chemistry of Materials

DOI:https://doi.org/10.1021/acs.chemmater.6b04782· OSTI ID:1357782

Bigun, Inna ^[1]; Steinberg, Simon ^[2];

^[2];

^[2]; Kalychak, Yaroslav ^[3]; Havela, Ladislav ^[4]; Pecharsky, Vitalij ^[2];

^[2]

National Univ. of L'viv, L'viv (Ukraine); Charles Univ., Prague (Czech Republic)
Ames Lab. and Iowa State Univ., Ames, IA (United States)
National Univ. of L'viv, L'viv (Ukraine)
Charles Univ., Prague (Czech Republic)

The most favorable structures and the types of magnetic ordering predicted from first-principles-based methods in a family of closely related transition-metal-rich indides EuT₅In (T = Cu, Ag, Au) are gauged against relevant experiments. The EuT5In compounds adopt a different structure for each different coinage metal—EuCu₅In (hR42; R$$\overline{3}$$m, a = 5.0933(7), c = 30.557(6) Å), EuAg₅In (oP28; Pnma, a = 9.121(2), b = 5.645(1), c = 11.437(3) Å), and EuAu₅In (tI14; I4/mmm, a = 7.1740(3), c = 5.4425(3) Å)—and crystallize with the Sr₅Al₉, CeCu₆, and YbMo₂Al₄ structure types, respectively. EuCu₅In and EuAg₅In order antiferromagnetically at T_N = 12 and 6 K, respectively, whereas EuAu₅In is ferromagnetic below T_C = 13 K. EuCu₅In exhibits complex magnetism: after the initial drop at T_N, the magnetization rises again below 8 K, and a weak metamagnetic-like transition occurs at 2 K in μ₀H = 1.8 T. The electronic heat capacity of EuCu₅In, γ = ~400 mJ/(mol K²), points to strong electronic correlations. Spin-polarized densities of states suggest that the magnetic interactions in the three materials studied are supported via mixing 4f and 5d states of Eu. As a result, a chemical bonding analysis based on the Crystal Orbital Hamilton populations reveals the tendency to maximize overall bonding as a driving force to adopt a particular type of crystal structure.

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Research Organization:: Ames Laboratory (AMES), Ames, IA (United States)

Sponsoring Organization:: USDOE

Grant/Contract Number:: AC02-07CH11358

OSTI ID:: 1357782

Report Number(s):: IS-J-9324

Journal Information:: Chemistry of Materials, Vol. 29, Issue 6; ISSN 0897-4756

Publisher:: American Chemical Society (ACS)Copyright Statement

Country of Publication:: United States

Language:: English

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Cited by: 26 works

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References (96)

The “Coloring Problem” in Solids: How It Affects Structure, Composition and Properties Miller, Gordon J. European Journal of Inorganic Chemistry, Vol. 1998, Issue 5 https://doi.org/10.1002/(SICI)1099-0682(199805)1998:5<523::AID-EJIC523>3.0.CO;2-L	journal	May 1998
Targeted Crystal Growth of Rare Earth Intermetallics with Synergistic Magnetic and Electrical Properties: Structural Complexity to Simplicity Schmitt, Devin C.; Drake, Brenton L.; McCandless, Gregory T. Accounts of Chemical Research, Vol. 48, Issue 3 https://doi.org/10.1021/ar5003895	journal	February 2015
Making and Breaking Covalent Bonds across the Magnetic Transition in the Giant Magnetocaloric Material ${Gd}_{5} ({Si}_{2} {Ge}_{2})$ Choe, W.; Pecharsky, V. K.; Pecharsky, A. O. Physical Review Letters, Vol. 84, Issue 20 https://doi.org/10.1103/PhysRevLett.84.4617	journal	May 2000
Gd5(SixGe1x)4: An Extremum Material Pecharsky, V. K.; Gschneidner Jr., K. A. Advanced Materials, Vol. 13, Issue 9 https://doi.org/10.1002/1521-4095(200105)13:9<683::AID-ADMA683>3.3.CO;2-F	journal	May 2001
Complex thermoelectric materials Snyder, G. Jeffrey; Toberer, Eric S. Nature Materials, Vol. 7, Issue 2, p. 105-114 https://doi.org/10.1038/nmat2090	journal	February 2008
Electrical and thermal transport properties of icosahedral and decagonal quasicrystals Dolinšek, Janez Chemical Society Reviews, Vol. 41, Issue 20 https://doi.org/10.1039/c2cs35036j	journal	January 2012
Plastic-deformation mechanism in complex solids Heggen, M.; Houben, L.; Feuerbacher, M. Nature Materials, Vol. 9, Issue 4 https://doi.org/10.1038/nmat2713	journal	February 2010
Exploratory Synthesis: The Fascinating and Diverse Chemistry of Polar Intermetallic Phases ^† † This article is based on J. D. Corbett’s address upon receipt of the 2008 American Chemical Society’s F. Albert Cotton Award in Synthetic Inorganic Chemistry sponsored by the F. Albert Cotton Endowment Fund. Corbett, John D. Inorganic Chemistry, Vol. 49, Issue 1 https://doi.org/10.1021/ic901305g	journal	January 2010
Skeletal electron counting in cluster species. Some generalisations and predictions Wade, K. Inorganic and Nuclear Chemistry Letters, Vol. 8, Issue 6 https://doi.org/10.1016/0020-1650(72)80141-7	journal	June 1972
Exploratory Synthesis in the Solid State. Endless Wonders ^† Corbett, John D. Inorganic Chemistry, Vol. 39, Issue 23 https://doi.org/10.1021/ic0007862	journal	November 2000
Polyanionic Clusters and Networks of the Early p-Element Metals in the Solid State: Beyond the Zintl Boundary Corbett, John D. Angewandte Chemie International Edition, Vol. 39, Issue 4 https://doi.org/10.1002/(SICI)1521-3773(20000218)39:4<670::AID-ANIE670>3.0.CO;2-M	journal	February 2000
The Zintl-Klemm Concept - A Historical Survey: The Zintl-Klemm Concept - A Historical Survey Nesper, Reinhard Zeitschrift für anorganische und allgemeine Chemie, Vol. 640, Issue 14 https://doi.org/10.1002/zaac.201400403	journal	November 2014
Intermetallische Verbindungen Zintl, E. Angewandte Chemie, Vol. 52, Issue 1 https://doi.org/10.1002/ange.19390520102	journal	January 1939
Zintl Phases: Transitions between Metallic and Ionic Bonding Schäfer, Herbert; Eisenmann, Brigitte; Müller, Wiking Angewandte Chemie International Edition in English, Vol. 12, Issue 9 https://doi.org/10.1002/anie.197306941	journal	September 1973
Quantitative Advances in the Zintl–Klemm Formalism Miller, Gordon J.; Schmidt, Michael W.; Wang, Fei Zintl Phases https://doi.org/10.1007/430_2010_24	book	October 2010
Generality of the 18- n Rule: Intermetallic Structural Chemistry Explained through Isolobal Analogies to Transition Metal Complexes Yannello, Vincent J.; Fredrickson, Daniel C. Inorganic Chemistry, Vol. 54, Issue 23 https://doi.org/10.1021/acs.inorgchem.5b02016	journal	November 2015
Synthesis and Crystallochemical Characterisation of the Intermetallic Phases La(Ag _x Mg _{1- x} ) ₁₂ (0.11 ≤ x ≤ 0.21), LaAg _{4+ x} Mg _{2- x} (-0.15 ≤ x ≤ 1.05) and LaAg _{2+ x} Mg _{2- x} (0 < x ≤ 0.45) Solokha, Pavlo; De Negri, Serena; Pavlyuk, Volodymyr European Journal of Inorganic Chemistry, Vol. 2012, Issue 30 https://doi.org/10.1002/ejic.201200700	journal	September 2012
Structure and electrical resistivity of the heavy fermion compound CeCu ₅ Au Ruck, M.; Portisch, G.; Schlager, H. G. Acta Crystallographica Section B Structural Science, Vol. 49, Issue 6 https://doi.org/10.1107/S0108768193005233	journal	December 1993
Dimorphic EuCu ₅ Cd Tappe, Frank; Schwickert, Christian; Pöttgen, Rainer Zeitschrift für Naturforschung B, Vol. 67, Issue 10 https://doi.org/10.5560/znb.2012-0109	journal	October 2012
Pressure-induced residual resistivity anomaly in CeCu ₅ Au Wilhelm, H.; Raymond, S.; Jaccard, D. Journal of Physics: Condensed Matter, Vol. 13, Issue 17 https://doi.org/10.1088/0953-8984/13/17/102	journal	April 2001
First-Order Phase Transition in a New CaCu ₅ -Related Antimonide, CePt ₅ Sb Salamakha, L.; Bauer, E.; Michor, H. Chemistry of Materials, Vol. 23, Issue 17 https://doi.org/10.1021/cm201584f	journal	September 2011
A new rhombohedral modification of EuNi ₅ In Bigun, Inna; Smetana, Volodymyr; Kalychak, Yaroslav Acta Crystallographica Section C Crystal Structure Communications, Vol. 67, Issue 7 https://doi.org/10.1107/S0108270111022359	journal	June 2011
From the Ternary Eu(Au/In) ₂ and EuAu ₄ (Au/In) ₂ with Remarkable Au/In Distributions to a New Structure Type: The Gold-Rich Eu ₅ Au ₁₆ (Au/In) ₆ Structure Steinberg, Simon; Card, Nathan; Mudring, Anja-Verena Inorganic Chemistry, Vol. 54, Issue 17 https://doi.org/10.1021/acs.inorgchem.5b00257	journal	August 2015
Crystal structure of the ternary R.E.Mo2Al4 phases (R.E. = Gd, Er, Yb) Fornasini, M. L.; Palenzona, A. Journal of the Less Common Metals, Vol. 45, Issue 1 https://doi.org/10.1016/0022-5088(76)90205-8	journal	February 1976
Relativity and the periodic system of elements Pyykko, Pekka; Desclaux, Jean Paul Accounts of Chemical Research, Vol. 12, Issue 8 https://doi.org/10.1021/ar50140a002	journal	August 1979
Theoretical Chemistry of Gold Pyykkö, Pekka Angewandte Chemie International Edition, Vol. 43, Issue 34 https://doi.org/10.1002/anie.200300624	journal	August 2004
Relativistic effects in structural chemistry Pyykko, Pekka Chemical Reviews, Vol. 88, Issue 3 https://doi.org/10.1021/cr00085a006	journal	May 1988
Conventional and Stuffed Bergman-Type Phases in the Na–Au–T (T = Ga, Ge, Sn) Systems: Syntheses, Structures, Coloring of Cluster Centers, and Fermi Sphere–Brillouin Zone Interactions Lin, Qisheng; Smetana, Volodymyr; Miller, Gordon J. Inorganic Chemistry, Vol. 51, Issue 16 https://doi.org/10.1021/ic300866q	journal	August 2012
Y ₃ MnAu ₅ : Three Distinctive d -Metal Functions in an Intergrown Cluster Phase Samal, Saroj L.; Pandey, Abhishek; Johnston, David C. Journal of the American Chemical Society, Vol. 135, Issue 2 https://doi.org/10.1021/ja3110208	journal	December 2012
Exploratory Syntheses and Structures of SrAu _4.3 In _1.7 and CaAg _3.5 In _1.9 : Electron-Poor Intermetallics with Diversified Polyanionic Frameworks That Are Derived from the CaAu ₄ In ₂ Approximant Lin, Qisheng; Corbett, John D. Inorganic Chemistry, Vol. 50, Issue 21 https://doi.org/10.1021/ic2016275	journal	November 2011
Ca ₁₄ Au ₄₆ Sn ₅ : a “Colored” Gd ₁₄ Ag ₅₁ -Type Structure Containing Columns of Well-Differentiated Hexagonal Gold Stars Lin, Qisheng; Corbett, John D. Inorganic Chemistry, Vol. 50, Issue 5 https://doi.org/10.1021/ic102243c	journal	March 2011
Taking Advantage of Gold’s Electronegativity in R ₄ Mn _{3– x} Au _{10+ x} ( R = Gd or Y; 0.2 ≤ x ≤ 1) Samal, Saroj L.; Pandey, Abhishek; Johnston, David C. Chemistry of Materials, Vol. 26, Issue 10 https://doi.org/10.1021/cm500871c	journal	May 2014
Hexagonal-Diamond-like Gold Lattices, Ba and (Au,T) ₃ Interstitials, and Delocalized Bonding in a Family of Intermetallic Phases Ba ₂ Au ₆ (Au,T) ₃ (T = Zn, Cd, Ga, In, or Sn) Lin, Qisheng; Mishra, Trinath; Corbett, John D. Journal of the American Chemical Society, Vol. 135, Issue 30 https://doi.org/10.1021/ja401378q	journal	July 2013
Gold Network Structures in Rhombohedral and Monoclinic Sr ₂ Au ₆ (Au,T) ₃ (T = Zn, Ga). A Transition via Relaxation Mishra, Trinath; Lin, Qisheng; Corbett, John D. Inorganic Chemistry, Vol. 52, Issue 23 https://doi.org/10.1021/ic402145k	journal	November 2013
Turning Gold into “Diamond”: A Family of Hexagonal Diamond-Type Au-Frameworks Interconnected by Triangular Clusters in the Sr–Al–Au System Palasyuk, Andriy; Grin, Yuri; Miller, Gordon J. Journal of the American Chemical Society, Vol. 136, Issue 8 https://doi.org/10.1021/ja411150e	journal	February 2014
Zn ₃ and Ga ₃ Triangles as Building Units in Sr ₂ Au ₆ Zn ₃ and Sr ₂ Au ₆ Ga ₃ : Zn Gerke, Birgit; Hoffmann, Rolf-Dieter; Pöttgen, Rainer Zeitschrift für anorganische und allgemeine Chemie, Vol. 639, Issue 14 https://doi.org/10.1002/zaac.201300366	journal	September 2013
Crystal Structure and Bonding in BaAu ₅ Ga ₂ and AeAu _{4+ x} Ga _{3– x} (Ae = Ba and Eu): Hexagonal Diamond-Type Au Frameworks and Remarkable Cation/Anion Partitioning in the Ae–Au–Ga Systems Smetana, Volodymyr; Steinberg, Simon; Card, Nathan Inorganic Chemistry, Vol. 54, Issue 3 https://doi.org/10.1021/ic502402y	journal	November 2014
Sr2Au6Al3 and Eu2Au6Al3 – First Representatives of the Sr2Au6Zn3 Type with Aluminum Triangles Gerke, Birgit; Pöttgen, Rainer Zeitschrift für Naturforschung B, Vol. 69, Issue 1 https://doi.org/10.5560/znb.2014-3300	journal	January 2014
The Gold-rich Indide Eu5Au17.7In4.3 and its Relation with the Structures of SrAu4.76In1.24 and BaLi4 Muts, I.; Rodewald, U. C.; Zaremba, V. I. Zeitschrift für Naturforschung B, Vol. 67 https://doi.org/10.5560/ZNB.2012.67b0107	journal	January 2012
Gold-rich R ₃ Au ₇ Sn ₃ : establishing the interdependence between electronic features and physical properties Provino, Alessia; Steinberg, Simon; Smetana, Volodymyr J. Mater. Chem. C, Vol. 3, Issue 32 https://doi.org/10.1039/C5TC00884K	journal	January 2015
Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds Gautier, Romain; Zhang, Xiuwen; Hu, Linhua Nature Chemistry, Vol. 7, Issue 4 https://doi.org/10.1038/nchem.2207	journal	March 2015
Computational Exploration of the Binary A ₁ B ₁ Chemical Space for Thermoelectric Performance Gorai, Prashun; Parilla, Philip; Toberer, Eric S. Chemistry of Materials, Vol. 27, Issue 18 https://doi.org/10.1021/acs.chemmater.5b01179	journal	September 2015
Material descriptors for predicting thermoelectric performance Yan, Jun; Gorai, Prashun; Ortiz, Brenden Energy & Environmental Science, Vol. 8, Issue 3 https://doi.org/10.1039/C4EE03157A	journal	January 2015
Efficient Room-Temperature Cooling with Magnets Boeije, M. F. J.; Roy, P.; Guillou, F. Chemistry of Materials, Vol. 28, Issue 14 https://doi.org/10.1021/acs.chemmater.6b00518	journal	June 2016
A search model for topological insulators with high-throughput robustness descriptors Yang, Kesong; Setyawan, Wahyu; Wang, Shidong Nature Materials, Vol. 11, Issue 7 https://doi.org/10.1038/nmat3332	journal	May 2012
Projector augmented-wave method Blöchl, P. E. Physical Review B, Vol. 50, Issue 24, p. 17953-17979 https://doi.org/10.1103/PhysRevB.50.17953	journal	December 1994
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set Kresse, G.; Furthmüller, J. Computational Materials Science, Vol. 6, Issue 1, p. 15-50 https://doi.org/10.1016/0927-0256(96)00008-0	journal	July 1996
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set Kresse, G.; Furthmüller, J. Physical Review B, Vol. 54, Issue 16, p. 11169-11186 https://doi.org/10.1103/PhysRevB.54.11169	journal	October 1996
Ab initiomolecular dynamics for liquid metals Kresse, G.; Hafner, J. Physical Review B, Vol. 47, Issue 1, p. 558-561 https://doi.org/10.1103/PhysRevB.47.558	journal	January 1993
From ultrasoft pseudopotentials to the projector augmented-wave method Kresse, G.; Joubert, D. Physical Review B, Vol. 59, Issue 3, p. 1758-1775 https://doi.org/10.1103/PhysRevB.59.1758	journal	January 1999
Generalized Gradient Approximation Made Simple Perdew, John P.; Burke, Kieron; Ernzerhof, Matthias Physical Review Letters, Vol. 77, Issue 18, p. 3865-3868 https://doi.org/10.1103/PhysRevLett.77.3865	journal	October 1996
Computational Chemistry of Solid State Materials Dronskowski, Richard https://doi.org/10.1002/9783527612277	book	November 2005
Linear infinite cadmium chains in CaAu4Cd2 and other intermetallics with YbMo2Al4-type structure Tappe, Frank; Matar, Samir F.; Schwickert, Christian Monatshefte für Chemie - Chemical Monthly, Vol. 144, Issue 6 https://doi.org/10.1007/s00706-013-0932-8	journal	February 2013
Chemical bonding in EuTGe (T=Ni, Pd, Pt) and physical properties of EuPdGe Rocquefelte, Xavier; Gautier, Régis; Halet, Jean-François Journal of Solid State Chemistry, Vol. 180, Issue 2 https://doi.org/10.1016/j.jssc.2006.11.013	journal	February 2007
Cation-Poor Complex Metallic Alloys in Ba(Eu)–Au–Al(Ga) Systems: Identifying the Keys that Control Structural Arrangements and Atom Distributions at the Atomic Level Smetana, Volodymyr; Steinberg, Simon; Mudryk, Yaroslav Inorganic Chemistry, Vol. 54, Issue 21 https://doi.org/10.1021/acs.inorgchem.5b01633	journal	October 2015
Linear methods in band theory Andersen, O. Krogh Physical Review B, Vol. 12, Issue 8 https://doi.org/10.1103/PhysRevB.12.3060	journal	October 1975
Explicit, First-Principles Tight-Binding Theory Andersen, O. K.; Jepsen, O. Physical Review Letters, Vol. 53, Issue 27 https://doi.org/10.1103/PhysRevLett.53.2571	journal	December 1984
Analytic projection from plane-wave and PAW wavefunctions and application to chemical-bonding analysis in solids Maintz, Stefan; Deringer, Volker L.; Tchougréeff, Andrei L. Journal of Computational Chemistry, Vol. 34, Issue 29 https://doi.org/10.1002/jcc.23424	journal	September 2013
Crystal Orbital Hamilton Population (COHP) Analysis As Projected from Plane-Wave Basis Sets Deringer, Volker L.; Tchougréeff, Andrei L.; Dronskowski, Richard The Journal of Physical Chemistry A, Vol. 115, Issue 21 https://doi.org/10.1021/jp202489s	journal	June 2011
Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations Dronskowski, Richard; Bloechl, Peter E. The Journal of Physical Chemistry, Vol. 97, Issue 33 https://doi.org/10.1021/j100135a014	journal	August 1993
Minimal basis sets in the linear muffin-tin orbital method: Application to the diamond-structure crystals C, Si, and Ge Lambrecht, Walter R. L.; Andersen, O. K. Physical Review B, Vol. 34, Issue 4 https://doi.org/10.1103/PhysRevB.34.2439	journal	August 1986
Contrasts in Structural and Bonding Representations among Polar Intermetallic Compounds. Strongly Differentiated Hamilton Populations for Three Related Condensed Cluster Halides of the Rare-Earth Elements Gupta, Shalabh; Meyer, Gerd; Corbett, John D. Inorganic Chemistry, Vol. 49, Issue 21 https://doi.org/10.1021/ic101216z	journal	November 2010
Gold Derivatives of Eight Rare-Earth-Metal-Rich Tellurides: Monoclinic R ₇ Au ₂ Te ₂ and Orthorhombic R ₆ AuTe ₂ Types Chai, Ping; Corbett, John D. Inorganic Chemistry, Vol. 51, Issue 6 https://doi.org/10.1021/ic202342v	journal	February 2012
Electron Counting Rules and Electronic Structure in Tetrameric Transition-Metal (T)-Centered Rare-Earth (R) Cluster Complex Halides (X) Steinberg, Simon; Bell, Thomas; Meyer, Gerd Inorganic Chemistry, Vol. 54, Issue 3 https://doi.org/10.1021/ic502374y	journal	November 2014
Improved tetrahedron method for Brillouin-zone integrations Blöchl, Peter E.; Jepsen, O.; Andersen, O. K. Physical Review B, Vol. 49, Issue 23 https://doi.org/10.1103/PhysRevB.49.16223	journal	June 1994
An empirical correction for absorption anisotropy Blessing, R. H. Acta Crystallographica Section A Foundations of Crystallography, Vol. 51, Issue 1 https://doi.org/10.1107/S0108767394005726	journal	January 1995
A short history of SHELX Sheldrick, George M. Acta Crystallographica Section A Foundations of Crystallography, Vol. 64, Issue 1, p. 112-122 https://doi.org/10.1107/S0108767307043930	journal	December 2007
Structure validation in chemical crystallography Spek, Anthony L. Acta Crystallographica Section D Biological Crystallography, Vol. 65, Issue 2, p. 148-155 https://doi.org/10.1107/S090744490804362X	journal	January 2009
Materials By The Numbers Jacoby, Mitch Chemical & Engineering News Archive, Vol. 93, Issue 47, p. 8-11 https://doi.org/10.1021/cen-09347-cover	journal	November 2015
Covalent radii revisited Cordero, Beatriz; Gómez, Verónica; Platero-Prats, Ana E. Dalton Transactions, Issue 21 https://doi.org/10.1039/b801115j	journal	January 2008
EuAg _x Al _{11− x} with the BaCd ₁₁ -Type Structure: Phase Width, Coloring, and Electronic Structure Wang, Fei; Pearson, Karen Nordell; Miller, Gordon J. Chemistry of Materials, Vol. 21, Issue 2 https://doi.org/10.1021/cm803021u	journal	January 2009
An Application of the “Coloring Problem”: Structure−Composition−Bonding Relationships in the Magnetocaloric Materials LaFe ₁₃ _- _x Si _x Han, Mi-Kyung; Miller, Gordon J. Inorganic Chemistry, Vol. 47, Issue 2 https://doi.org/10.1021/ic701311b	journal	January 2008
Theoretical Interpretation of the Structural Variations along the Eu(Zn _{1− x} Ge _x ) ₂ (0 ≤ x ≤ 1) Series You, Tae-Soo; Miller, Gordon J. Inorganic Chemistry, Vol. 48, Issue 14 https://doi.org/10.1021/ic900629t	journal	July 2009
EuAg _x Al _{11− x} with the BaHg ₁₁ -Type Structure: Composition, Coloring, and Competition with the BaCd ₁₁ -Type Structure Wang, Fei; Pearson, Karen N.; Straszheim, Warren E. Chemistry of Materials, Vol. 22, Issue 5 https://doi.org/10.1021/cm903300y	journal	January 2010
The crystal chemistry of the Laves phases Berry, R. L.; Raynor, G. V. Acta Crystallographica, Vol. 6, Issue 2 https://doi.org/10.1107/S0365110X53000557	journal	February 1953
Intermetallic Compounds and the Use of Atomic Radii in Their Description Simon, Arndt Angewandte Chemie International Edition in English, Vol. 22, Issue 2 https://doi.org/10.1002/anie.198300951	journal	February 1983
Bonding Patterns in Intermetallic Compounds Nesper, Reinhard Angewandte Chemie International Edition in English, Vol. 30, Issue 7 https://doi.org/10.1002/anie.199107891	journal	July 1991
Ab-initio simulations of materials using VASP: Density-functional theory and beyond Hafner, Jürgen Journal of Computational Chemistry, Vol. 29, Issue 13 https://doi.org/10.1002/jcc.21057	journal	October 2008
The crystal structure of CeCu ₆ Cromer, D. T.; Larson, A. C.; Roof, R. B. Acta Crystallographica, Vol. 13, Issue 11 https://doi.org/10.1107/S0365110X60002235	journal	November 1960
On the U–Cu–Al and U–Cu–Ga systems at 600 °C Verbovytskyy, Yu.; Gonçalves, A. P. Intermetallics, Vol. 33 https://doi.org/10.1016/j.intermet.2012.09.024	journal	February 2013
Kristallstruktur von CaZn5 und CaCu5 Haucke, Werner Zeitschrift f�r anorganische und allgemeine Chemie, Vol. 244, Issue 1 https://doi.org/10.1002/zaac.19402440103	journal	May 1940
The Crystal Structures of two Intermetallic Compounds Friauf, James B. Journal of the American Chemical Society, Vol. 49, Issue 12 https://doi.org/10.1021/ja01411a017	journal	December 1927
XI. Untersuchungen über die Kristallstrukturen von Wurtzit und Rotnickelkies Aminoff, G. Zeitschrift für Kristallographie - Crystalline Materials, Vol. 58, Issue 1-6 https://doi.org/10.1524/zkri.1923.58.1.203	journal	November 1923
Long-range magnetic order in Ce(Cu 1-x Ag x ) 6 Gangopadhyay, A. K.; Lettau, K.; Lettau, C. Journal of Magnetism and Magnetic Materials, Vol. 103, Issue 3 https://doi.org/10.1016/0304-8853(92)90199-X	journal	January 1992
Na8Au9.8(4)Ga7.2 and Na17Au5.87(2)Ga46.63: The diversity of pseudo 5-fold symmetries in the Na–Au–Ga system Smetana, Volodymyr; Corbett, John D.; Miller, Gordon J. Journal of Solid State Chemistry, Vol. 207 https://doi.org/10.1016/j.jssc.2013.08.017	journal	November 2013
Infinite Linear Zinc Chains in A Au ₄ Zn ₂ ( A = Ca, Ce, Pr, Nd) with YbAl ₄ Mo ₂ Type Structure : Linear Zinc Chains in Gerke, Birgit; Niehaus, Oliver; Hoffmann, Rolf-Dieter Zeitschrift für anorganische und allgemeine Chemie, Vol. 639, Issue 14 https://doi.org/10.1002/zaac.201300260	journal	July 2013
Pronounced matrix effect in YbMo2Al4-type Ca(AuxZn2−x)Au4 (x=0.09–0.89) Mishra, Trinath; Lin, Qisheng; Corbett, John D. Journal of Solid State Chemistry, Vol. 218 https://doi.org/10.1016/j.jssc.2014.06.019	journal	October 2014
Crystal structure and magnetic properties of Cu-rich Ce–Mn–Cu intermetallics Manfrinetti, P.; Fornasini, M. L.; Mazzone, D. Journal of Alloys and Compounds, Vol. 379, Issue 1-2 https://doi.org/10.1016/j.jallcom.2004.03.072	journal	October 2004
SrAu4.76In1.24 with YbMo2Al4-type Structure Muts, I.; Matar, S. F.; Rodewald, U. Ch. Zeitschrift für Naturforschung B, Vol. 66 https://doi.org/10.5560/ZNB.2011.66b0993	journal	January 2011
Polyclusters and Substitution Effects in the Na–Au–Ga System: Remarkable Sodium Bonding Characteristics in Polar Intermetallics Smetana, Volodymyr; Miller, Gordon J.; Corbett, John D. Inorganic Chemistry, Vol. 52, Issue 21 https://doi.org/10.1021/ic401580y	journal	October 2013
Four Polyanionic Compounds in the K–Au–Ga System: A Case Study in Exploratory Synthesis and of the Art of Structural Analysis Smetana, Volodymyr; Corbett, John D.; Miller, Gordon J. Inorganic Chemistry, Vol. 51, Issue 3 https://doi.org/10.1021/ic201999u	journal	January 2012
E _cov - a new tool for the analysis of electronic structure data in a chemical language Börnsen, N.; Meyer, B.; Grotheer, O. Journal of Physics: Condensed Matter, Vol. 11, Issue 25 https://doi.org/10.1088/0953-8984/11/25/105	journal	January 1999
Identifying a Structural Preference in Reduced Rare-Earth Metal Halides by Combining Experimental and Computational Techniques Steinberg, Simon; Brgoch, Jakoah; Miller, Gordon J. Inorganic Chemistry, Vol. 51, Issue 21 https://doi.org/10.1021/ic300838a	journal	October 2012
New Quaternary Barium Copper/Silver Selenostannates: Different Coordination Spheres, Metal−Metal Interactions, and Physical Properties Assoud, Abdeljalil; Soheilnia, Navid; Kleinke, Holger Chemistry of Materials, Vol. 17, Issue 9 https://doi.org/10.1021/cm050102u	journal	May 2005
d10-d10 Interactions: multinuclear copper(I) complexes Merz, Kenneth M.; Hoffmann, Roald Inorganic Chemistry, Vol. 27, Issue 12 https://doi.org/10.1021/ic00285a022	journal	June 1988
Strong Closed-Shell Interactions in Inorganic Chemistry Pyykkö, Pekka Chemical Reviews, Vol. 97, Issue 3 https://doi.org/10.1021/cr940396v	journal	May 1997

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