U.S. Department of EnergyOffice of Scientific and Technical Information
Materials Data on MgAl by Materials Project
Abstract
MgAl crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Al atoms to form MgMg6Al6 cuboctahedra that share corners with twelve MgMg6Al6 cuboctahedra, edges with twelve MgMg6Al6 cuboctahedra, edges with twelve AlMg6Al6 cuboctahedra, faces with six equivalent MgMg6Al6 cuboctahedra, and faces with twelve AlMg6Al6 cuboctahedra. All Mg–Mg bond lengths are 2.99 Å. All Mg–Al bond lengths are 3.04 Å. In the second Mg site, Mg is bonded to ten equivalent Mg and six equivalent Al atoms to form MgMg10Al6 cuboctahedra that share corners with ten equivalent AlMg6Al6 cuboctahedra, corners with twelve MgMg6Al6 cuboctahedra, edges with eight equivalent AlMg6Al6 cuboctahedra, edges with sixteen MgMg6Al6 cuboctahedra, faces with sixteen equivalent MgMg10Al6 cuboctahedra, and faces with eighteen equivalent AlMg6Al6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–5.98 Å. All Mg–Al bond lengths are 3.04 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 AlMg6Al6 cuboctahedra that share corners with twelve AlMg6Al6 cuboctahedra, edges with twelve equivalent MgMg6Al6 cuboctahedra, edges withmore »
- Publication Date:
- Other Number(s):
- mp-1038779
- DOE Contract Number:
- AC02-05CH11231
- Research Org.:
- LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
- Sponsoring Org.:
- USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
- Collaborations:
- The Materials Project; MIT; UC Berkeley; Duke; U Louvain
- Subject:
- 36 MATERIALS SCIENCE; Al-Mg; MgAl; crystal structure
- OSTI Identifier:
- 1685735
- DOI:
- https://doi.org/10.17188/1685735
Citation Formats
Materials Data on MgAl by Materials Project. United States: N. p., 2020.
Web. doi:10.17188/1685735.
Materials Data on MgAl by Materials Project. United States. doi:https://doi.org/10.17188/1685735
2020.
"Materials Data on MgAl by Materials Project". United States. doi:https://doi.org/10.17188/1685735. https://www.osti.gov/servlets/purl/1685735. Pub date:Sun May 03 00:00:00 EDT 2020
@article{osti_1685735,
title = {Materials Data on MgAl by Materials Project},
abstractNote = {MgAl crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Mg sites. In the first Mg site, Mg is bonded to six equivalent Mg and six Al atoms to form MgMg6Al6 cuboctahedra that share corners with twelve MgMg6Al6 cuboctahedra, edges with twelve MgMg6Al6 cuboctahedra, edges with twelve AlMg6Al6 cuboctahedra, faces with six equivalent MgMg6Al6 cuboctahedra, and faces with twelve AlMg6Al6 cuboctahedra. All Mg–Mg bond lengths are 2.99 Å. All Mg–Al bond lengths are 3.04 Å. In the second Mg site, Mg is bonded to ten equivalent Mg and six equivalent Al atoms to form MgMg10Al6 cuboctahedra that share corners with ten equivalent AlMg6Al6 cuboctahedra, corners with twelve MgMg6Al6 cuboctahedra, edges with eight equivalent AlMg6Al6 cuboctahedra, edges with sixteen MgMg6Al6 cuboctahedra, faces with sixteen equivalent MgMg10Al6 cuboctahedra, and faces with eighteen equivalent AlMg6Al6 cuboctahedra. There are a spread of Mg–Mg bond distances ranging from 2.99–5.98 Å. All Mg–Al bond lengths are 3.04 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 AlMg6Al6 cuboctahedra that share corners with twelve AlMg6Al6 cuboctahedra, edges with twelve equivalent MgMg6Al6 cuboctahedra, edges with twelve AlMg6Al6 cuboctahedra, faces with six equivalent AlMg6Al6 cuboctahedra, and faces with twelve equivalent MgMg6Al6 cuboctahedra. All Al–Al bond lengths are 2.99 Å. In the second Al site, Al is bonded to six Mg and six equivalent Al atoms to form AlMg6Al6 cuboctahedra that share corners with five equivalent MgMg10Al6 cuboctahedra, corners with twelve AlMg6Al6 cuboctahedra, edges with ten MgMg6Al6 cuboctahedra, edges with twelve AlMg6Al6 cuboctahedra, faces with six equivalent AlMg6Al6 cuboctahedra, and faces with fifteen MgMg6Al6 cuboctahedra. All Al–Al bond lengths are 2.99 Å.},
doi = {10.17188/1685735},
journal = {},
number = ,
volume = ,
place = {United States},
year = {2020},
month = {5}
}