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Computed materials data using density functional theory calculations. These calculations determine the electronic structure of bulk materials by solving approximations to the Schrodinger equation. For more information, see https://materialsproject.org/docs/calculations
Au3Ag is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au+0.33- is bonded to eight equivalent Au+0.33- and four equivalent Ag1+ atoms to form distorted AuAg4Au8 cuboctahedra that share corners with four equivalent AgAu12 cuboctahedra, corners with fourteen equivalent AuAg4Au8 cuboctahedra, edges with six equivalent AgAu12 cuboctahedra, edges with twelve equivalent AuAg4Au8 cuboctahedra, faces with four equivalent AgAu12 cuboctahedra, and faces with sixteen equivalent AuAg4Au8 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.92–2.96 Å. There are two shorter (2.93 Å) and two longer (2.96 Å) Au–Ag bond lengths. Ag1+ is bonded to twelve equivalent Au+0.33- atoms to form AgAu12 cuboctahedra that share corners with six equivalent AgAu12 cuboctahedra, corners with twelve equivalent AuAg4Au8 cuboctahedra, edges with eighteen equivalent AuAg4Au8 cuboctahedra, faces with eight equivalent AgAu12 cuboctahedra, and faces with twelve equivalent AuAg4Au8 cuboctahedra.
Au3Ag is Uranium Silicide-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. there are two inequivalent Au+0.33- sites. In the first Au+0.33- site, Au+0.33- is bonded to eight Au+0.33- and four equivalent Ag1+ atoms to form distorted AuAg4Au8 cuboctahedra that share corners with twelve equivalent AuAg4Au8 cuboctahedra, edges with eight equivalent AgAu12 cuboctahedra, edges with sixteen AuAg4Au8 cuboctahedra, faces with four equivalent AgAu12 cuboctahedra, and faces with fourteen AuAg4Au8 cuboctahedra. There are four shorter (2.94 Å) and four longer (2.96 Å) Au–Au bond lengths. All Au–Ag bond lengths are 2.96 Å. In the second Au+0.33- site, Au+0.33- is bonded to eight equivalent Au+0.33- and four equivalent Ag1+ atoms to form distorted AuAg4Au8 cuboctahedra that share corners with four equivalent AuAg4Au8 cuboctahedra, corners with eight equivalent AgAu12 cuboctahedra, edges with twenty-four AuAg4Au8 cuboctahedra, faces with six equivalent AgAu12 cuboctahedra, and faces with twelve AuAg4Au8 cuboctahedra. All Au–Ag bond lengths are 2.94 Å. Ag1+ is bonded to twelve Au+0.33- atoms to form AgAu12 cuboctahedra that share corners with four equivalent AgAu12 cuboctahedra, corners with eight equivalent AuAg4Au8 cuboctahedra, edges with eight equivalent AgAu12 cuboctahedra, edges with sixteen equivalent AuAg4Au8 cuboctahedra, faces with four equivalent AgAu12 cuboctahedra, and faces with fourteen AuAg4Au8 cuboctahedra.