material

AgAuO2

ID:

mp-996983

DOI:

10.17188/1317101


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
-0.481 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
9.12 g/cm3

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

Decomposes To
Stable
Band Gap
0.904 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • 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]
WS2 (mp-224) <1 1 0> <0 0 1> 0.003 157.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.004 157.5
GaN (mp-804) <1 0 0> <1 1 0> 0.006 151.4
ZrO2 (mp-2858) <1 0 1> <1 0 1> 0.007 214.1
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.010 214.1
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.012 301.1
CdS (mp-672) <1 0 1> <1 0 -1> 0.014 195.8
GaP (mp-2490) <1 1 0> <0 1 1> 0.017 301.1
C (mp-66) <1 1 1> <1 0 1> 0.018 178.4
LiTaO3 (mp-3666) <0 0 1> <1 1 -1> 0.020 164.6
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.022 271.6
CaCO3 (mp-3953) <0 0 1> <1 0 1> 0.024 178.4
ZnO (mp-2133) <1 0 0> <1 1 1> 0.025 140.2
Bi2Se3 (mp-541837) <0 0 1> <1 1 -1> 0.026 288.0
LiAlO2 (mp-3427) <1 1 1> <0 0 1> 0.027 270.0
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.029 142.7
LiNbO3 (mp-3731) <0 0 1> <1 1 -1> 0.030 164.6
InAs (mp-20305) <1 1 0> <1 0 1> 0.032 107.0
Fe2O3 (mp-24972) <1 1 1> <1 0 1> 0.037 249.8
ZnTe (mp-2176) <1 1 0> <1 0 1> 0.038 107.0
C (mp-48) <0 0 1> <1 1 -1> 0.038 164.6
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.046 22.8
ZrO2 (mp-2858) <1 1 0> <0 1 0> 0.047 120.7
GaP (mp-2490) <1 0 0> <0 0 1> 0.052 90.0
SiC (mp-7631) <0 0 1> <0 1 0> 0.053 150.9
Mg (mp-153) <1 0 1> <1 1 -1> 0.054 205.7
Mg (mp-153) <1 0 0> <1 1 0> 0.057 151.4
TiO2 (mp-390) <0 0 1> <0 1 1> 0.057 188.2
SiC (mp-11714) <0 0 1> <0 1 0> 0.058 150.9
Te2W (mp-22693) <0 1 0> <0 1 0> 0.058 271.6
SiC (mp-8062) <1 1 0> <1 0 1> 0.059 107.0
CdSe (mp-2691) <1 0 0> <1 0 -1> 0.059 307.6
WSe2 (mp-1821) <1 0 0> <0 0 1> 0.059 202.5
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.060 157.5
ZnTe (mp-2176) <1 0 0> <1 0 -1> 0.060 307.6
Si (mp-149) <1 0 0> <0 0 1> 0.062 90.0
Te2W (mp-22693) <0 0 1> <0 1 1> 0.062 263.5
InAs (mp-20305) <1 0 0> <1 0 -1> 0.064 307.6
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.064 90.0
Ga2O3 (mp-886) <0 1 0> <1 1 -1> 0.065 288.0
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.065 45.0
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.066 157.5
GaSb (mp-1156) <1 0 0> <1 0 -1> 0.066 307.6
GaTe (mp-542812) <1 0 1> <1 0 -1> 0.066 195.8
Al (mp-134) <1 1 1> <1 0 0> 0.067 114.2
PbS (mp-21276) <1 0 0> <1 1 -1> 0.067 288.0
BaTiO3 (mp-5986) <0 0 1> <1 0 -1> 0.067 111.9
InAs (mp-20305) <1 1 1> <1 1 1> 0.072 327.1
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.073 90.0
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.074 45.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
99 63 47 0 -0 0
63 64 57 0 -6 0
47 57 146 0 -1 0
0 0 0 25 0 -10
-0 -6 -1 0 8 0
0 0 0 -10 0 35
Compliance Tensor Sij (10-12Pa-1)
31 -36 3.8 0 -25.5 0
-36 67.9 -14.4 0 47.6 0
3.8 -14.4 11.2 0 -8.9 0
0 0 0 45.2 0 12.7
-25.5 47.6 -8.9 0 157.4 0
0 0 0 12.7 0 32.1
Shear Modulus GV
23 GPa
Bulk Modulus KV
71 GPa
Shear Modulus GR
11 GPa
Bulk Modulus KR
59 GPa
Shear Modulus GVRH
17 GPa
Bulk Modulus KVRH
65 GPa
Elastic Anisotropy
5.46
Poisson's Ratio
0.38

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
36
U Values
--
Pseudopotentials
VASP PAW: Ag Au O
Final Energy/Atom
-4.1238 eV
Corrected Energy
-35.7999 eV
-35.7999 eV = -32.9907 eV (uncorrected energy) - 2.8092 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • MP user submission

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)