Materials Data on GaFe2 by Materials Project

Abstract

Fe2Ga is alpha La-derived structured and crystallizes in the trigonal P-3m1 space group. The structure is three-dimensional. Fe is bonded to nine equivalent Fe and three equivalent Ga atoms to form FeGa3Fe9 cuboctahedra that share corners with three equivalent GaGa6Fe6 cuboctahedra, corners with nine equivalent FeGa3Fe9 cuboctahedra, edges with nine equivalent GaGa6Fe6 cuboctahedra, edges with fifteen equivalent FeGa3Fe9 cuboctahedra, faces with six equivalent GaGa6Fe6 cuboctahedra, and faces with twelve equivalent FeGa3Fe9 cuboctahedra. There are three shorter (2.61 Å) and six longer (2.65 Å) Fe–Fe bond lengths. All Fe–Ga bond lengths are 2.61 Å. Ga is bonded to six equivalent Fe and six equivalent Ga atoms to form GaGa6Fe6 cuboctahedra that share corners with six equivalent FeGa3Fe9 cuboctahedra, corners with six equivalent GaGa6Fe6 cuboctahedra, edges with six equivalent GaGa6Fe6 cuboctahedra, edges with eighteen equivalent FeGa3Fe9 cuboctahedra, faces with six equivalent GaGa6Fe6 cuboctahedra, and faces with twelve equivalent FeGa3Fe9 cuboctahedra. All Ga–Ga bond lengths are 2.65 Å.