Materials Data on GaFe3 by Materials Project

Abstract

Fe3Ga is Magnesium-derived structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. there are two inequivalent Fe sites. In the first Fe site, Fe is bonded to eight Fe and four equivalent Ga atoms to form FeGa4Fe8 cuboctahedra that share corners with four equivalent GaFe12 cuboctahedra, corners with fourteen FeGa4Fe8 cuboctahedra, edges with six equivalent GaFe12 cuboctahedra, edges with twelve FeGa4Fe8 cuboctahedra, faces with four equivalent GaFe12 cuboctahedra, and faces with sixteen FeGa4Fe8 cuboctahedra. There are a spread of Fe–Fe bond distances ranging from 2.47–2.69 Å. There are two shorter (2.58 Å) and two longer (2.61 Å) Fe–Ga bond lengths. In the second Fe site, Fe is bonded to eight Fe and four equivalent Ga atoms to form FeGa4Fe8 cuboctahedra that share corners with four equivalent GaFe12 cuboctahedra, corners with fourteen FeGa4Fe8 cuboctahedra, edges with six equivalent GaFe12 cuboctahedra, edges with twelve FeGa4Fe8 cuboctahedra, faces with four equivalent GaFe12 cuboctahedra, and faces with sixteen FeGa4Fe8 cuboctahedra. There are one shorter (2.47 Å) and one longer (2.69 Å) Fe–Fe bond lengths. There are two shorter (2.58 Å) and two longer (2.61 Å) Fe–Ga bond lengths. Ga is bonded to twelve Fe atoms to form GaFe12 cuboctahedra that share corners with six equivalent GaFe12 cuboctahedra, corners with twelve FeGa4Fe8 cuboctahedra, edges with eighteen FeGa4Fe8 cuboctahedra, faces with eight equivalent GaFe12 cuboctahedra, and faces with twelve FeGa4Fe8 cuboctahedra.