material

AgAu3

ID:

mp-985287

DOI:

10.17188/1316655


Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Non-magnetic
Formation Energy / Atom
-0.032 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
16.07 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
0.000 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
BN (mp-984) <0 0 1> <0 0 1> 0.001 267.5
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.002 208.1
Ga2O3 (mp-886) <0 1 0> <1 0 0> 0.008 142.2
MgF2 (mp-1249) <0 0 1> <1 0 1> 0.012 329.2
Si (mp-149) <1 1 1> <0 0 1> 0.013 208.1
LiGaO2 (mp-5854) <0 1 1> <1 1 1> 0.015 172.6
CeO2 (mp-20194) <1 1 1> <0 0 1> 0.017 208.1
BaTiO3 (mp-5986) <1 1 0> <1 1 1> 0.018 287.7
Ge (mp-32) <1 1 1> <1 0 1> 0.020 288.0
LiAlO2 (mp-3427) <1 0 0> <1 0 0> 0.023 199.1
Cu (mp-30) <1 0 0> <0 0 1> 0.036 208.1
C (mp-66) <1 1 1> <0 0 1> 0.041 89.2
Cu (mp-30) <1 1 0> <1 1 0> 0.043 147.8
GaAs (mp-2534) <1 1 1> <1 0 1> 0.044 288.0
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.054 89.2
Mg (mp-153) <1 0 0> <1 0 0> 0.055 199.1
Ag (mp-124) <1 1 1> <0 0 1> 0.059 29.7
Te2W (mp-22693) <1 0 1> <1 0 0> 0.059 199.1
CdWO4 (mp-19387) <0 0 1> <1 1 0> 0.063 246.4
GaSe (mp-1943) <0 0 1> <0 0 1> 0.066 89.2
Bi2Te3 (mp-34202) <0 0 1> <0 0 1> 0.070 118.9
GaP (mp-2490) <1 1 1> <0 0 1> 0.072 208.1
ZnSe (mp-1190) <1 1 1> <1 0 1> 0.073 288.0
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.079 288.0
AlN (mp-661) <1 1 1> <1 1 0> 0.084 344.9
YAlO3 (mp-3792) <1 1 1> <1 0 0> 0.101 312.9
SiC (mp-8062) <1 0 0> <1 0 1> 0.102 288.0
SiC (mp-8062) <1 1 0> <1 1 0> 0.102 295.7
LiF (mp-1138) <1 1 0> <0 0 1> 0.104 118.9
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.107 341.4
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.109 56.9
Te2W (mp-22693) <0 0 1> <1 0 1> 0.111 329.2
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.117 284.5
CaCO3 (mp-3953) <1 0 0> <1 1 1> 0.126 172.6
WSe2 (mp-1821) <1 1 0> <1 1 1> 0.129 172.6
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.135 208.1
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.137 199.1
TiO2 (mp-2657) <0 0 1> <1 0 1> 0.143 329.2
Au (mp-81) <1 1 1> <0 0 1> 0.151 29.7
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.156 208.1
Ge (mp-32) <1 1 0> <1 0 0> 0.163 142.2
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.172 197.1
TiO2 (mp-390) <0 0 1> <1 0 1> 0.173 205.7
InP (mp-20351) <1 1 0> <1 0 0> 0.174 199.1
TiO2 (mp-2657) <1 0 1> <1 1 1> 0.178 230.2
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.180 256.0
LaF3 (mp-905) <1 0 0> <0 0 1> 0.190 267.5
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.193 147.8
ZnO (mp-2133) <1 0 0> <1 0 0> 0.194 227.6
MoSe2 (mp-1634) <1 1 1> <0 0 1> 0.195 89.2
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
159 119 95 0 0 0
119 159 95 0 0 0
95 95 166 0 0 0
0 0 0 20 0 0
0 0 0 0 20 0
0 0 0 0 0 20
Compliance Tensor Sij (10-12Pa-1)
15.4 -9.4 -3.4 0 0 0
-9.4 15.4 -3.4 0 0 0
-3.4 -3.4 9.9 0 0 0
0 0 0 50.8 0 0
0 0 0 0 50.8 0
0 0 0 0 0 49.7
Shear Modulus GV
24 GPa
Bulk Modulus KV
122 GPa
Shear Modulus GR
22 GPa
Bulk Modulus KR
122 GPa
Shear Modulus GVRH
23 GPa
Bulk Modulus KVRH
122 GPa
Elastic Anisotropy
0.36
Poisson's Ratio
0.41

Similar Structures

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Cr8Ni50Mo15W2 (mp-767372) 0.3740 0.028 4
CrFeCoNi (mp-1012640) 0.3845 0.057 4
NdHf (mp-975591) 0.0506 0.285 2
HgOs (mp-978009) 0.0539 0.981 2
BaNd (mp-984827) 0.0518 0.235 2
CdAu3 (mp-865144) 0.0426 0.000 2
ScNb (mp-973229) 0.0474 0.193 2
LiCa6Ge (mp-12609) 0.3029 0.184 3
ZnCu2Ni (mp-30593) 0.4038 0.002 3
Cr22Ni50Mo3 (mp-767825) 0.3727 0.000 3
GaCo2Ni (mp-1018060) 0.2555 0.080 3
CrCoPt2 (mp-570863) 0.2637 0.035 3
Au (mp-1008634) 0.0493 0.003 1
Yb (mp-141) 0.0454 0.005 1
Sr (mp-139) 0.0464 0.001 1
Eu (mp-21462) 0.0659 0.000 1
Ca (mp-132) 0.0446 0.000 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
112
U Values
--
Pseudopotentials
VASP PAW: Ag Au
Final Energy/Atom
-3.1960 eV
Corrected Energy
-25.5684 eV
-25.5684 eV = -25.5684 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)