Materials Data on Cu3Ag by Materials Project

Abstract

AgCu3 is alpha La-derived structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Ag is bonded to twelve Cu atoms to form AgCu12 cuboctahedra that share corners with four equivalent AgCu12 cuboctahedra, corners with eight equivalent CuCu8Ag4 cuboctahedra, edges with eight equivalent AgCu12 cuboctahedra, edges with sixteen equivalent CuCu8Ag4 cuboctahedra, faces with four equivalent AgCu12 cuboctahedra, and faces with fourteen CuCu8Ag4 cuboctahedra. All Ag–Cu bond lengths are 2.67 Å. There are two inequivalent Cu sites. In the first Cu site, Cu is bonded to four equivalent Ag and eight Cu atoms to form CuCu8Ag4 cuboctahedra that share corners with twelve equivalent CuCu8Ag4 cuboctahedra, edges with eight equivalent AgCu12 cuboctahedra, edges with sixteen CuCu8Ag4 cuboctahedra, faces with four equivalent AgCu12 cuboctahedra, and faces with fourteen CuCu8Ag4 cuboctahedra. All Cu–Cu bond lengths are 2.67 Å. In the second Cu site, Cu is bonded to four equivalent Ag and eight equivalent Cu atoms to form CuCu8Ag4 cuboctahedra that share corners with four equivalent CuCu8Ag4 cuboctahedra, corners with eight equivalent AgCu12 cuboctahedra, edges with twenty-four CuCu8Ag4 cuboctahedra, faces with six equivalent AgCu12 cuboctahedra, and faces with twelve CuCu8Ag4 cuboctahedra.