Materials Data on GaFeNi2 by Materials Project

Abstract

Ni2FeGa is alpha La-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Fe is bonded to eight equivalent Ni and four equivalent Ga atoms to form FeGa4Ni8 cuboctahedra that share corners with twelve equivalent FeGa4Ni8 cuboctahedra, edges with eight equivalent GaFe4Ni8 cuboctahedra, edges with sixteen equivalent NiGa4Fe4Ni4 cuboctahedra, faces with four equivalent GaFe4Ni8 cuboctahedra, faces with six equivalent FeGa4Ni8 cuboctahedra, and faces with eight equivalent NiGa4Fe4Ni4 cuboctahedra. All Fe–Ni bond lengths are 2.56 Å. All Fe–Ga bond lengths are 2.57 Å. Ni is bonded to four equivalent Fe, four equivalent Ni, and four equivalent Ga atoms to form NiGa4Fe4Ni4 cuboctahedra that share corners with twelve equivalent NiGa4Fe4Ni4 cuboctahedra, edges with eight equivalent FeGa4Ni8 cuboctahedra, edges with eight equivalent NiGa4Fe4Ni4 cuboctahedra, edges with eight equivalent GaFe4Ni8 cuboctahedra, faces with four equivalent FeGa4Ni8 cuboctahedra, faces with four equivalent GaFe4Ni8 cuboctahedra, and faces with ten equivalent NiGa4Fe4Ni4 cuboctahedra. All Ni–Ni bond lengths are 2.57 Å. All Ni–Ga bond lengths are 2.56 Å. Ga is bonded to four equivalent Fe and eight equivalent Ni atoms to form GaFe4Ni8 cuboctahedra that share corners with twelve equivalent GaFe4Ni8 cuboctahedra, edges with eight equivalent FeGa4Ni8 cuboctahedra, edges with sixteen equivalent NiGa4Fe4Ni4 cuboctahedra, faces with four equivalent FeGa4Ni8 cuboctahedra, faces with six equivalent GaFe4Ni8 cuboctahedra, and faces with eight equivalent NiGa4Fe4Ni4 cuboctahedra.