Materials Data on MnGaFe2 by Materials Project

Abstract

Fe2MnGa is beta Cu3Ti-derived structured and crystallizes in the tetragonal P4/mmm space group. The structure is three-dimensional. Mn is bonded to eight equivalent Fe and four equivalent Ga atoms to form MnGa4Fe8 cuboctahedra that share corners with twelve equivalent MnGa4Fe8 cuboctahedra, edges with eight equivalent GaMn4Fe8 cuboctahedra, edges with sixteen equivalent FeMn4Ga4Fe4 cuboctahedra, faces with four equivalent GaMn4Fe8 cuboctahedra, faces with six equivalent MnGa4Fe8 cuboctahedra, and faces with eight equivalent FeMn4Ga4Fe4 cuboctahedra. All Mn–Fe bond lengths are 2.63 Å. All Mn–Ga bond lengths are 2.54 Å. Fe is bonded to four equivalent Mn, four equivalent Fe, and four equivalent Ga atoms to form FeMn4Ga4Fe4 cuboctahedra that share corners with twelve equivalent FeMn4Ga4Fe4 cuboctahedra, edges with eight equivalent MnGa4Fe8 cuboctahedra, edges with eight equivalent FeMn4Ga4Fe4 cuboctahedra, edges with eight equivalent GaMn4Fe8 cuboctahedra, faces with four equivalent MnGa4Fe8 cuboctahedra, faces with four equivalent GaMn4Fe8 cuboctahedra, and faces with ten equivalent FeMn4Ga4Fe4 cuboctahedra. All Fe–Fe bond lengths are 2.54 Å. All Fe–Ga bond lengths are 2.63 Å. Ga is bonded to four equivalent Mn and eight equivalent Fe atoms to form GaMn4Fe8 cuboctahedra that share corners with twelve equivalent GaMn4Fe8 cuboctahedra, edges with eight equivalent MnGa4Fe8 cuboctahedra, edges with sixteen equivalent FeMn4Ga4Fe4 cuboctahedra, faces with four equivalent MnGa4Fe8 cuboctahedra, faces with six equivalent GaMn4Fe8 cuboctahedra, and faces with eight equivalent FeMn4Ga4Fe4 cuboctahedra.