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How to Look for Compounds: Predictive Screening and in;#8197;situ Studies in Na;#8722;Zn;#8722;Bi Sy

Journal Article · · Chem.-Eur. J.

Research Organization:
Argonne National Lab. (ANL), Argonne, IL (United States). Advanced Photon Source (APS)
Sponsoring Organization:
DOE - Office Of Science; DOE - BASIC ENERGY SCIENCES
OSTI ID:
1847135
Journal Information:
Chem.-Eur. J., Vol. 27, Issue (64)
Country of Publication:
United States
Language:
ENGLISH

References (78)

The Cambridge Structural Database
  • Groom, Colin R.; Bruno, Ian J.; Lightfoot, Matthew P.
  • Acta Crystallographica Section B Structural Science, Crystal Engineering and Materials, Vol. 72, Issue 2, p. 171-179 https://doi.org/10.1107/S2052520616003954
journal April 2016
Ab initio random structure searching journal January 2011
Prediction of crystal structures from crystal chemistry rules by simulated annealing journal July 1990
Crystal structure prediction using ab initio evolutionary techniques: Principles and applications journal June 2006
Crystal structure prediction via particle-swarm optimization journal September 2010
CALYPSO: A method for crystal structure prediction journal October 2012
Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) journal September 2013
Commentary: The Materials Project: A materials genome approach to accelerating materials innovation journal July 2013
AFLOWLIB.ORG: A distributed materials properties repository from high-throughput ab initio calculations journal June 2012
Charting the complete elastic properties of inorganic crystalline compounds journal March 2015
The 2019 materials by design roadmap journal October 2018
Targeting Productive Composition Space through Machine-Learning-Directed Inorganic Synthesis journal July 2020
Discovering Intermetallics Through Synthesis, Computation, and Data‐Driven Analysis journal May 2020
High-Throughput Machine-Learning-Driven Synthesis of Full-Heusler Compounds journal October 2016
Discovery of Intermetallic Compounds from Traditional to Machine-Learning Approaches journal December 2017
Prediction and accelerated laboratory discovery of previously unknown 18-electron ABX compounds journal March 2015
Pulse plasma synthesis and chemical bonding in magnesium diboride journal April 2003
Spark Plasma Sintering Effect on the Decomposition of MgH2 journal July 2005
A versatile low temperature synthetic route to Zintl phase precursors: Na4Si4, Na4Ge4 and K4Ge4 as examples journal January 2009
Synthesis and characterization of Mg2Si/Si nanocomposites prepared from MgH2 and silicon, and their thermoelectric properties journal January 2012
Facile Synthesis of Ba 1– x K x Fe 2 As 2 Superconductors via Hydride Route journal November 2014
Superconductor-in-an-Hour: Spark Plasma Synthesis of Co- and Ni-Doped BaFe 2 As 2 journal November 2018
Rapid Phase Screening via Hydride Route: A Discovery of K 8– x Zn 18+3 x Sb 16 journal November 2018
A Hydride Route to Ternary Alkali Metal Borides: A Case Study of Lithium Nickel Borides journal February 2019
Computationally Driven Discovery of a Family of Layered LiNiB Polymorphs journal September 2019
Hydride Synthesis and Thermoelectric Properties of Type-I Clathrate K 8 E 8 Ge 38 (E = Al, Ga, In) journal December 2018
Thermal Stability and Thermoelectric Properties of NaZnSb journal December 2018
From NaZn 4 Sb 3 to HT -Na 1– x Zn 4– y Sb 3 : Panoramic Hydride Synthesis, Structural Diversity, and Thermoelectric Properties journal October 2019
Ternary Zinc Antimonides Unlocked Using Hydride Synthesis journal June 2021
Ultrahigh-pressure phases of H 2 O ice predicted using an adaptive genetic algorithm journal December 2011
An adaptive genetic algorithm for crystal structure prediction journal December 2013
Exploring the Structural Complexity of Intermetallic Compounds by an Adaptive Genetic Algorithm journal January 2014
Theoretical prediction of a highly responsive material: Spin fluctuations and superconductivity in FeNiB 2 system journal October 2019
Theoretical search for possible Li–Ni–B crystal structures using an adaptive genetic algorithm journal March 2020
Panoramic Synthesis as an Effective Materials Discovery Tool: The System Cs/Sn/P/Se as a Test Case journal July 2017
In situ studies of a platform for metastable inorganic crystal growth and materials discovery journal July 2014
In Situ Neutron Diffraction Studies of the Metal Flux Growth of Ba/Yb/Mg/Si Intermetallics journal May 2019
Yb 14 MnSb 11 :  New High Efficiency Thermoelectric Material for Power Generation journal April 2006
The remarkable crystal chemistry of the Ca14AlSb11 structure type, magnetic and thermoelectric properties journal March 2019
Electronic structure and transport in thermoelectric compounds AZn2Sb2 (A = Sr, Ca, Yb, Eu) journal January 2010
Zintl Phases as Thermoelectric Materials: Tuned Transport Properties of the Compounds CaxYb1-xZn2Sb2 journal November 2005
Enhanced Thermoelectric Performance of Zintl Phase Ca 9 Zn 4+ x Sb 9 by Beneficial Disorder on the Selective Cationic Site journal September 2019
Synthesis, Crystal and Electronic Structure of Layered AM Sb Compounds ( A = Rb, Cs; M = Zn, Cd) journal January 2020
Three-dimensional Dirac semimetals: Design principles and predictions of new materials journal May 2015
A short history of SHELX journal December 2007
VESTA 3 for three-dimensional visualization of crystal, volumetric and morphology data journal October 2011
A versatile sample-environment cell for non-ambient X-ray scattering experiments journal July 2008
GSAS-II : the genesis of a modern open-source all purpose crystallography software package journal March 2013
Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set journal July 1996
Efficient iterative schemes for ab initio total-energy calculations using a plane-wave basis set journal October 1996
From ultrasoft pseudopotentials to the projector augmented-wave method journal January 1999
Projector augmented-wave method journal December 1994
Generalized Gradient Approximation Made Simple journal October 1996
Special points for Brillouin-zone integrations journal June 1976
Crystal orbital Hamilton populations (COHP): energy-resolved visualization of chemical bonding in solids based on density-functional calculations journal August 1993
LOBSTER: A tool to extract chemical bonding from plane-wave based DFT: Tool to Extract Chemical Bonding journal February 2016
Linear methods in band theory journal October 1975
Explicit, First-Principles Tight-Binding Theory journal December 1984
Illustration of the linear-muffin-tin-orbital tight-binding representation: Compact orbitals and charge density in Si journal October 1986
A local exchange-correlation potential for the spin polarized case. i journal July 1972
A technique for relativistic spin-polarised calculations journal August 1977
Calculated electronic structure of the sandwichd 1 metals LaI2 and CeI2: Application of new LMTO techniques journal March 1995
Improved tetrahedron method for Brillouin-zone integrations journal June 1994
Preparation and properties of ZnSb thermoelectric material through mechanical-alloying and Spark Plasma Sintering journal September 2016
Synthesis, Structure, and Thermoelectric Properties of α-Zn 3 Sb 2 and Comparison to β-Zn 13 Sb 10 journal May 2017
Elusive β-Zn 8 Sb 7 : A New Zinc Antimonide Thermoelectric journal September 2015
Preparation and thermoelectric properties of semiconducting Zn4Sb3 journal July 1997
Disordered zinc in Zn4Sb3 with phonon-glass and electron-crystal thermoelectric properties journal June 2004
Comparison of computational and experimental inorganic crystal structures journal October 2020
Polytypism and Unique Site Preference in LiZnSb: A Superior Thermoelectric Reveals Its True Colors journal October 2016
Ternary pnictides MNi2−xPn2 (M ≡ Sr and rare earth metals, Pn ≡ Sb, Bi) with defect CaBe2Ge2 and defect ThCr2Si2 structures journal March 1988
Magnetic properties of CaNi2P2 and the corresponding lanthanoid nickel phosphides with ThCr2Si2 type structure journal January 1987
Crystal Structure and Magnetic Properties of SrNi 2- x Sb 2: Crystal Structure and Magnetic Properties of SrNi 2- x Sb 2 journal July 2015
Ternäre Phosphide mit ThCr2Si2 -Struktur / Ternary Phosphides with the ThCr2Si2 Structure journal February 1980
Na3As revisited II. Space group confirmation and structure refinement at 150, 210 and 240 K journal July 1996
Phase Transition of Na 3 As under Pressure journal October 1990
Stable compositions and structures in the Na–Bi system journal January 2015
New Ternary Bismuthides NaZnBi and NaCdBi: Synthesis and Crystal Structures journal September 2020


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