Materials Data on MgAl2 by Materials Project

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.