Materials Data on MgAl2 by Materials Project

doi:10.17188/1732612

Title: Materials Data on MgAl2 by Materials Project

Dataset
Other Related Research

Abstract

MgAl2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve Al atoms. There are one shorter (3.23 Å) and three longer (3.36 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.14–3.22 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Mg and six equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlMg6Al6 cuboctahedra. All Al–Al bond lengths are 2.71 Å. In the second Al site, Al is bonded to six equivalent Mg and six Al atoms to form a mixture of face, edge, and corner-sharing AlMg6Al6 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.81 Å) Al–Al bond lengths.

Authors:: The Materials Project

Publication Date:: Sat May 02 00:00:00 EDT 2020

Other Number(s):: mp-1094116

DOE Contract Number:: AC02-05CH11231; EDCBEE

Research Org.:: Lawrence Berkeley National Lab. (LBNL), Berkeley, CA (United States). LBNL Materials Project

Sponsoring Org.:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Collaborations:: MIT; UC Berkeley; Duke; U Louvain

Subject:: 36 MATERIALS SCIENCE

Keywords:: crystal structure; MgAl2; Al-Mg

OSTI Identifier:: 1732612

DOI:: https://doi.org/10.17188/1732612

Citation Formats


                    The Materials Project. Materials Data on MgAl2 by Materials Project.  United States: N. p., 2020. 
        Web.  doi:10.17188/1732612.

Copy to clipboard


                    The Materials Project. Materials Data on MgAl2 by Materials Project.  United States.  doi:https://doi.org/10.17188/1732612

Copy to clipboard


                    The Materials Project. 2020.  
"Materials Data on MgAl2 by Materials Project".  United States.  doi:https://doi.org/10.17188/1732612.  https://www.osti.gov/servlets/purl/1732612. Pub date:Sat May 02 00:00:00 EDT 2020

Copy to clipboard


                    
@article{osti_1732612,

  title        = {Materials Data on MgAl2 by Materials Project},

  author       = {The Materials Project},

  abstractNote = {MgAl2 is Hexagonal Laves structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Mg is bonded in a 12-coordinate geometry to four equivalent Mg and twelve Al atoms. There are one shorter (3.23 Å) and three longer (3.36 Å) Mg–Mg bond lengths. There are a spread of Mg–Al bond distances ranging from 3.14–3.22 Å. There are two inequivalent Al sites. In the first Al site, Al is bonded to six equivalent Mg and six equivalent Al atoms to form a mixture of face, edge, and corner-sharing AlMg6Al6 cuboctahedra. All Al–Al bond lengths are 2.71 Å. In the second Al site, Al is bonded to six equivalent Mg and six Al atoms to form a mixture of face, edge, and corner-sharing AlMg6Al6 cuboctahedra. There are two shorter (2.68 Å) and two longer (2.81 Å) Al–Al bond lengths.},

  doi          = {10.17188/1732612},

  journal      = {},

  number       = ,

  volume       = ,

  place        = {United States},

  year         = {Sat May 02 00:00:00 EDT 2020},

  month        = {Sat May 02 00:00:00 EDT 2020}

}

Copy to clipboard

Dataset:

View Dataset

DOI: https://doi.org/10.17188/1732612

Save / Share:

Export Metadata

Save to My Library

Similar records in DOE Data Explorer and OSTI.GOV collections:

Materials Data on MgAl2 by Materials Project

Dataset The Materials Project

MgAl2 crystallizes in the tetragonal I4_1/amd space group. The structure is three-dimensional. Mg is bonded to two equivalent Mg and ten Al atoms to form distorted MgMg2Al10 cuboctahedra that share corners with four equivalent AlMg4Al8 cuboctahedra, corners with eight equivalent MgMg2Al10 cuboctahedra, edges with four equivalent MgMg2Al10 cuboctahedra, edges with twelve equivalent AlMg4Al8 cuboctahedra, faces with five equivalent AlMg4Al8 cuboctahedra, and faces with seven equivalent MgMg2Al10 cuboctahedra. Both Mg–Mg bond lengths are 3.07 Å. There are a spread of Mg–Al bond distances ranging from 2.91–3.09 Å. There are two inequivalent Al sites. In the first Al site, Al is bondedmore »« less
Materials Data on MgAl2(Si3O8)2 by Materials Project

Dataset The Materials Project

Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Materials Data on MgAl2 by Materials Project

Dataset The Materials Project

MgAl2 crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Mg is bonded to six equivalent Mg and six equivalent Al atoms to form MgMg6Al6 cuboctahedra that share corners with six equivalent MgMg6Al6 cuboctahedra, corners with six equivalent AlMg3Al9 cuboctahedra, edges with six equivalent MgMg6Al6 cuboctahedra, edges with eighteen equivalent AlMg3Al9 cuboctahedra, faces with six equivalent MgMg6Al6 cuboctahedra, and faces with twelve equivalent AlMg3Al9 cuboctahedra. All Mg–Mg bond lengths are 3.03 Å. All Mg–Al bond lengths are 3.00 Å. Al is bonded to three equivalent Mg and nine equivalent Al atoms to form distorted AlMg3Al9 cuboctahedra that sharemore »« less
Materials Data on MgAl2(PO5)2 by Materials Project

Dataset The Materials Project

MgAl2(PO5)2 crystallizes in the monoclinic P2_1/c space group. The structure is three-dimensional. Mg is bonded to six O atoms to form distorted MgO6 octahedra that share corners with two equivalent AlO6 octahedra, corners with four equivalent PO4 tetrahedra, and faces with two equivalent AlO6 octahedra. The corner-sharing octahedral tilt angles are 54°. There are a spread of Mg–O bond distances ranging from 2.03–2.09 Å. Al is bonded to six O atoms to form AlO6 octahedra that share a cornercorner with one MgO6 octahedra, corners with two equivalent AlO6 octahedra, corners with four equivalent PO4 tetrahedra, and a faceface with onemore »« less
Materials Data on MgAl2 by Materials Project

Dataset The Materials Project

MgAl2 is Cuprite structured and crystallizes in the tetragonal P4_2/mnm space group. The structure is three-dimensional. Mg is bonded to six equivalent Al atoms to form a mixture of distorted edge and corner-sharing MgAl6 octahedra. The corner-sharing octahedral tilt angles are 63°. There are two shorter (2.64 Å) and four longer (2.85 Å) Mg–Al bond lengths. Al is bonded in a 4-coordinate geometry to three equivalent Mg and one Al atom. The Al–Al bond length is 2.58 Å.

Similar Records