material

Ag2MoO4

ID:

mp-19318

DOI:

10.17188/1194237


Tags: Disilver molybdate

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
Unknown
Formation Energy / Atom
-1.315 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
5.89 g/cm3

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

Decomposes To
Ag2Mo2O7 + Ag2O
Band Gap
1.872 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
Fd3m [227]
Hall
F 4d 2 3 1d
Point Group
m3m
Crystal System
cubic

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.000 126.7
CeO2 (mp-20194) <1 1 1> <1 1 1> 0.000 155.2
Si (mp-149) <1 1 0> <1 1 0> 0.001 126.7
Al (mp-134) <1 1 0> <1 1 0> 0.001 253.4
Si (mp-149) <1 1 1> <1 1 1> 0.001 155.2
C (mp-66) <1 1 1> <1 1 1> 0.001 155.2
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.002 253.4
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.002 155.2
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.006 268.8
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.007 268.8
PbS (mp-21276) <1 0 0> <1 0 0> 0.010 179.2
Bi2Te3 (mp-34202) <0 0 1> <1 1 1> 0.010 155.2
C (mp-48) <1 0 0> <1 0 0> 0.016 268.8
GaN (mp-804) <1 0 0> <1 1 0> 0.028 253.4
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.029 126.7
InP (mp-20351) <1 0 0> <1 0 0> 0.031 179.2
YAlO3 (mp-3792) <0 0 1> <1 1 0> 0.036 253.4
MgO (mp-1265) <1 0 0> <1 0 0> 0.039 89.6
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.041 126.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.044 253.4
Mg (mp-153) <1 0 0> <1 1 0> 0.053 253.4
GaP (mp-2490) <1 1 0> <1 1 0> 0.077 126.7
GaP (mp-2490) <1 1 1> <1 1 1> 0.078 155.2
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.083 89.6
InSb (mp-20012) <1 0 0> <1 0 0> 0.099 89.6
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.103 268.8
InSb (mp-20012) <1 1 0> <1 1 0> 0.104 126.7
ZrO2 (mp-2858) <1 0 0> <1 1 0> 0.108 253.4
CdTe (mp-406) <1 0 0> <1 0 0> 0.114 89.6
CaF2 (mp-2741) <1 1 0> <1 1 0> 0.118 126.7
CaF2 (mp-2741) <1 1 1> <1 1 1> 0.119 155.2
CdTe (mp-406) <1 1 0> <1 1 0> 0.119 126.7
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.144 253.4
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.198 126.7
TiO2 (mp-390) <1 0 0> <1 0 0> 0.340 179.2
TiO2 (mp-390) <1 1 0> <1 1 0> 0.356 253.4
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.369 268.8
CsI (mp-614603) <1 1 0> <1 1 0> 0.385 253.4
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.416 268.8
SiC (mp-7631) <1 1 0> <1 1 0> 0.436 253.4
TePb (mp-19717) <1 0 0> <1 0 0> 0.443 89.6
TePb (mp-19717) <1 1 0> <1 1 0> 0.463 126.7
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.484 268.8
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.736 268.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
68 66 66 0 0 0
66 68 66 0 0 0
66 66 68 0 0 0
0 0 0 10 0 0
0 0 0 0 10 0
0 0 0 0 0 10
Compliance Tensor Sij (10-12Pa-1)
390.3 -192.7 -192.7 0 0 0
-192.7 390.3 -192.7 0 0 0
-192.7 -192.7 390.3 0 0 0
0 0 0 100.3 0 0
0 0 0 0 100.3 0
0 0 0 0 0 100.3
Shear Modulus GV
6 GPa
Bulk Modulus KV
67 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
67 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
67 GPa
Elastic Anisotropy
11.66
Poisson's Ratio
0.47

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
28
U Values
Mo: 4.38 eV
Pseudopotentials
VASP PAW: O Mo_pv Ag
Final Energy/Atom
-5.5899 eV
Corrected Energy
-90.9394 eV
-90.9394 eV = -78.2591 eV (uncorrected energy) - 7.0620 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 36187
  • 28891

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)