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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.
AuAg3 is Uranium Silicide-like structured and crystallizes in the hexagonal P6_3/mmc space group. The structure is three-dimensional. Au is bonded to twelve equivalent Ag atoms to form AuAg12 cuboctahedra that share corners with six equivalent AuAg12 cuboctahedra, corners with twelve equivalent AgAg8Au4 cuboctahedra, edges with eighteen equivalent AgAg8Au4 cuboctahedra, faces with eight equivalent AuAg12 cuboctahedra, and faces with twelve equivalent AgAg8Au4 cuboctahedra. There are six shorter (2.94 Å) and six longer (2.95 Å) Au–Ag bond lengths. Ag is bonded to four equivalent Au and eight equivalent Ag atoms to form distorted AgAg8Au4 cuboctahedra that share corners with four equivalent AuAg12 cuboctahedra, corners with fourteen equivalent AgAg8Au4 cuboctahedra, edges with six equivalent AuAg12 cuboctahedra, edges with twelve equivalent AgAg8Au4 cuboctahedra, faces with four equivalent AuAg12 cuboctahedra, and faces with sixteen equivalent AgAg8Au4 cuboctahedra. There are two shorter (2.94 Å) and six longer (2.95 Å) Ag–Ag bond lengths.
AuAg3 is beta Cu3Ti-like structured and crystallizes in the tetragonal I4/mmm space group. The structure is three-dimensional. Au is bonded to twelve Ag atoms to form AuAg12 cuboctahedra that share corners with four equivalent AuAg12 cuboctahedra, corners with eight equivalent AgAg8Au4 cuboctahedra, edges with eight equivalent AuAg12 cuboctahedra, edges with sixteen equivalent AgAg8Au4 cuboctahedra, faces with four equivalent AuAg12 cuboctahedra, and faces with fourteen AgAg8Au4 cuboctahedra. There are eight shorter (2.94 Å) and four longer (2.95 Å) Au–Ag bond lengths. There are two inequivalent Ag sites. In the first Ag site, Ag is bonded to four equivalent Au and eight Ag atoms to form distorted AgAg8Au4 cuboctahedra that share corners with twelve equivalent AgAg8Au4 cuboctahedra, edges with eight equivalent AuAg12 cuboctahedra, edges with sixteen AgAg8Au4 cuboctahedra, faces with four equivalent AuAg12 cuboctahedra, and faces with fourteen AgAg8Au4 cuboctahedra. There are four shorter (2.94 Å) and four longer (2.95 Å) Ag–Ag bond lengths. In the second Ag site, Ag is bonded to four equivalent Au and eight equivalent Ag atoms to form distorted AgAg8Au4 cuboctahedra that share corners with four equivalent AgAg8Au4 cuboctahedra, corners with eight equivalent AuAg12 cuboctahedra, edges with twenty-four AgAg8Au4 cuboctahedra, faces with six equivalent AuAg12 cuboctahedra, and faces with twelve AgAg8Au4 cuboctahedra.
AuAg crystallizes in the hexagonal P-6m2 space group. The structure is three-dimensional. Au1- is bonded to six equivalent Au1- and six equivalent Ag1+ atoms to form distorted AuAg6Au6 cuboctahedra that share corners with eighteen equivalent AuAg6Au6 cuboctahedra, edges with six equivalent AuAg6Au6 cuboctahedra, edges with twelve equivalent AgAg6Au6 cuboctahedra, faces with eight equivalent AuAg6Au6 cuboctahedra, and faces with twelve equivalent AgAg6Au6 cuboctahedra. All Au–Au bond lengths are 2.94 Å. All Au–Ag bond lengths are 2.95 Å. Ag1+ is bonded to six equivalent Au1- and six equivalent Ag1+ atoms to form distorted AgAg6Au6 cuboctahedra that share corners with eighteen equivalent AgAg6Au6 cuboctahedra, edges with six equivalent AgAg6Au6 cuboctahedra, edges with twelve equivalent AuAg6Au6 cuboctahedra, faces with eight equivalent AgAg6Au6 cuboctahedra, and faces with twelve equivalent AuAg6Au6 cuboctahedra. All Ag–Ag bond lengths are 2.94 Å.
AuAg3 is Uranium Silicide structured and crystallizes in the cubic Pm-3m space group. The structure is three-dimensional. Au is bonded to twelve equivalent Ag atoms to form AuAg12 cuboctahedra that share corners with twelve equivalent AuAg12 cuboctahedra, edges with twenty-four equivalent AgAg8Au4 cuboctahedra, faces with six equivalent AuAg12 cuboctahedra, and faces with twelve equivalent AgAg8Au4 cuboctahedra. All Au–Ag bond lengths are 2.94 Å. Ag is bonded to four equivalent Au and eight equivalent Ag atoms to form distorted AgAg8Au4 cuboctahedra that share corners with twelve equivalent AgAg8Au4 cuboctahedra, edges with eight equivalent AuAg12 cuboctahedra, edges with sixteen equivalent AgAg8Au4 cuboctahedra, faces with four equivalent AuAg12 cuboctahedra, and faces with fourteen equivalent AgAg8Au4 cuboctahedra. All Ag–Ag bond lengths are 2.94 Å.
AuAg crystallizes in the trigonal R-3m space group. The structure is three-dimensional. there are two inequivalent Au1- sites. In the first Au1- site, Au1- is bonded to six equivalent Au1- and six Ag1+ atoms to form distorted AuAg6Au6 cuboctahedra that share corners with twelve AuAg6Au6 cuboctahedra, edges with twelve AuAg6Au6 cuboctahedra, edges with twelve AgAg6Au6 cuboctahedra, faces with six equivalent AuAg6Au6 cuboctahedra, and faces with twelve AgAg6Au6 cuboctahedra. All Au–Au bond lengths are 2.95 Å. All Au–Ag bond lengths are 2.94 Å. In the second Au1- site, Au1- is bonded to ten equivalent Au1- and six Ag1+ atoms to form distorted AuAg6Au10 cuboctahedra that share corners with ten AgAg6Au6 cuboctahedra, corners with twelve AuAg6Au6 cuboctahedra, edges with eight AgAg6Au6 cuboctahedra, edges with sixteen AuAg6Au6 cuboctahedra, faces with sixteen equivalent AuAg6Au10 cuboctahedra, and faces with eighteen AgAg6Au6 cuboctahedra. There are a spread of Au–Au bond distances ranging from 2.95–5.89 Å. All Au–Ag bond lengths are 2.94 Å. There are three inequivalent Ag1+ sites. In the first Ag1+ site, Ag1+ is bonded to six equivalent Au1- and six equivalent Ag1+ atoms to form distorted AgAg6Au6 cuboctahedra that share corners with twelve AgAg6Au6 cuboctahedra, edges with twelve equivalent AuAg6Au6 cuboctahedra, edges with twelve AgAg6Au6 cuboctahedra, faces with six equivalent AgAg6Au6 cuboctahedra, and faces with twelve equivalent AuAg6Au6 cuboctahedra. All Ag–Ag bond lengths are 2.95 Å. In the second Ag1+ site, Ag1+ is bonded to six Au1- and six equivalent Ag1+ atoms to form distorted AgAg6Au6 cuboctahedra that share corners with five equivalent AuAg6Au10 cuboctahedra, corners with twelve AgAg6Au6 cuboctahedra, edges with ten AuAg6Au6 cuboctahedra, edges with twelve AgAg6Au6 cuboctahedra, faces with six equivalent AgAg6Au6 cuboctahedra, and faces with fifteen AuAg6Au6 cuboctahedra. All Ag–Au bond lengths are 2.94 Å. All Ag–Ag bond lengths are 2.95 Å. In the third Ag1+ site, Ag1+ is bonded to six Au1- and six equivalent Ag1+ atoms to form distorted AgAg6Au6 cuboctahedra that share corners with five equivalent AuAg6Au10 cuboctahedra, corners with twelve AgAg6Au6 cuboctahedra, edges with ten AuAg6Au6 cuboctahedra, edges with twelve AgAg6Au6 cuboctahedra, faces with six equivalent AgAg6Au6 cuboctahedra, and faces with fifteen AuAg6Au6 cuboctahedra. All Ag–Ag bond lengths are 2.95 Å.