Materials Data on MgAl3 by Materials Project

Dataset · Sat May 02 04:00:00 EDT 2020

DOI:https://doi.org/10.17188/1682921· OSTI ID:1682921

Al3Mg is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Mg is bonded to twelve Al atoms to form MgAl12 cuboctahedra that share corners with four equivalent MgAl12 cuboctahedra, corners with eight equivalent AlMg4Al8 cuboctahedra, edges with eight equivalent MgAl12 cuboctahedra, edges with sixteen equivalent AlMg4Al8 cuboctahedra, faces with four equivalent MgAl12 cuboctahedra, and faces with fourteen AlMg4Al8 cuboctahedra. There are four shorter (2.92 Å) and eight longer (2.93 Å) Mg–Al bond lengths. There are two inequivalent Al sites. In the first Al site, Al is bonded to four equivalent Mg and eight equivalent Al atoms to form AlMg4Al8 cuboctahedra that share corners with four equivalent AlMg4Al8 cuboctahedra, corners with eight equivalent MgAl12 cuboctahedra, edges with twenty-four AlMg4Al8 cuboctahedra, faces with six equivalent MgAl12 cuboctahedra, and faces with twelve AlMg4Al8 cuboctahedra. All Al–Al bond lengths are 2.93 Å. In the second Al site, Al is bonded to four equivalent Mg and eight Al atoms to form AlMg4Al8 cuboctahedra that share corners with twelve equivalent AlMg4Al8 cuboctahedra, edges with eight equivalent MgAl12 cuboctahedra, edges with sixteen AlMg4Al8 cuboctahedra, faces with four equivalent MgAl12 cuboctahedra, and faces with fourteen AlMg4Al8 cuboctahedra. All Al–Al bond lengths are 2.92 Å.

• Research Organization: LBNL Materials Project; Lawrence Berkeley National Laboratory (LBNL), Berkeley, CA (United States)
• Sponsoring Organization: USDOE Office of Science (SC), Basic Energy Sciences (BES) (SC-22)
• Contributing Organization: The Materials Project; MIT; UC Berkeley; Duke; U Louvain
• DOE Contract Number: AC02-05CH11231
• OSTI ID: 1682921
• Report Number(s): mp-1038916
• Country of Publication: United States
• Language: English

Related Subjects

36 MATERIALS SCIENCE
Al-Mg
MgAl3
crystal structure