material
Ag6Mo10O33
ID:
mp-504579
DOI:
10.17188/1261780
Final Magnetic Moment0.001 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-1.705 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.017 eVThe 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. |
Density4.95 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAg2Mo2O7 + MoO3 |
Band Gap1.993 eVIn 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. |
Hermann MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
Electronic Structure
Band Structure and Density of States
X-Ray Diffraction
-
Select radiation source:
- 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
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| GaAs (mp-2534) | <1 0 0> | <0 1 0> | 260.7 |
| GaAs (mp-2534) | <1 1 0> | <0 0 1> | 190.1 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 97.8 |
| GaN (mp-804) | <1 0 0> | <1 0 -1> | 253.4 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 173.8 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 316.8 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 -1> | 140.6 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 316.8 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 229.9 |
| InAs (mp-20305) | <1 1 1> | <0 1 0> | 260.7 |
| ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 260.7 |
| ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 190.1 |
| KTaO3 (mp-3614) | <1 0 0> | <0 1 0> | 260.7 |
| CdS (mp-672) | <1 0 1> | <0 1 0> | 260.7 |
| LiF (mp-1138) | <1 0 0> | <1 -1 1> | 150.5 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 190.1 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 316.8 |
| Te2W (mp-22693) | <0 1 0> | <0 1 0> | 260.7 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 316.8 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 316.8 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 190.1 |
| BN (mp-984) | <1 0 0> | <1 0 1> | 210.9 |
| BN (mp-984) | <1 1 0> | <0 1 0> | 260.7 |
| C (mp-66) | <1 0 0> | <1 0 0> | 293.5 |
| GdScO3 (mp-5690) | <1 0 0> | <1 1 0> | 229.9 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 316.8 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 190.1 |
| Al (mp-134) | <1 0 0> | <0 1 0> | 260.7 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 190.1 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 1 1> | 242.4 |
| PbSe (mp-2201) | <1 1 1> | <0 1 0> | 260.7 |
| LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 316.8 |
| LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 253.5 |
| LiGaO2 (mp-5854) | <1 1 1> | <0 1 0> | 173.8 |
| BaTiO3 (mp-5986) | <1 0 0> | <1 -1 1> | 150.5 |
| BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 316.8 |
| NdGaO3 (mp-3196) | <1 1 1> | <0 1 0> | 260.7 |
| MoSe2 (mp-1634) | <0 0 1> | <0 0 1> | 316.8 |
| MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 253.5 |
| Ga2O3 (mp-886) | <0 1 0> | <0 1 -1> | 215.8 |
| Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 293.5 |
| Ga2O3 (mp-886) | <1 1 1> | <0 0 1> | 253.5 |
| TiO2 (mp-2657) | <1 0 0> | <1 -1 -1> | 165.6 |
| Au (mp-81) | <1 0 0> | <0 0 1> | 316.8 |
| C (mp-66) | <1 1 0> | <1 -1 0> | 145.0 |
| CdSe (mp-2691) | <1 1 1> | <0 1 0> | 260.7 |
| Mg (mp-153) | <1 0 0> | <1 0 -1> | 253.4 |
| Mg (mp-153) | <1 1 0> | <0 0 1> | 253.5 |
| C (mp-48) | <0 0 1> | <1 0 0> | 195.7 |
| C (mp-48) | <1 0 0> | <0 0 1> | 253.5 |
Elasticity
A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| RbTaO3 (mp-780619) | 0.6331 | 0.000 | 3 |
| CsNbO3 (mp-27556) | 0.6885 | 0.000 | 3 |
| Mo2H2O7 (mp-626813) | 0.6885 | 0.130 | 3 |
| RbNbO3 (mp-3283) | 0.6484 | 0.000 | 3 |
| KNb3O8 (mp-27998) | 0.6920 | 0.000 | 3 |
| BaNb3NO7 (mp-755370) | 0.6349 | 0.067 | 4 |
| LiVOF4 (mp-764211) | 0.7268 | 0.017 | 4 |
| BaNb3NO7 (mp-776448) | 0.6598 | 0.080 | 4 |
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Ag Mo_pv O |
Final Energy/Atom-6.4042 eV |
Corrected Energy-372.2934 eV
-372.2934 eV = -313.8078 eV (uncorrected energy) - 35.3100 eV (MP Advanced Correction) - 23.1756 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
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)