Materials Data on AlVFe2 by Materials Project

Abstract

Fe2VAl crystallizes in the cubic F-43m space group. The structure is three-dimensional. V is bonded in a distorted body-centered cubic geometry to ten Fe and four equivalent Al atoms. There are four shorter (2.53 Å) and six longer (2.93 Å) V–Fe bond lengths. All V–Al bond lengths are 2.53 Å. There are two inequivalent Fe sites. In the first Fe site, Fe is bonded in a 4-coordinate geometry to six equivalent V, four equivalent Fe, and four equivalent Al atoms. All Fe–Fe bond lengths are 2.53 Å. All Fe–Al bond lengths are 2.53 Å. In the second Fe site, Fe is bonded in a 4-coordinate geometry to four equivalent V, four equivalent Fe, and six equivalent Al atoms. All Fe–Al bond lengths are 2.93 Å. Al is bonded in a 8-coordinate geometry to four equivalent V and ten Fe atoms.