Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingUnknown |
Formation Energy / Atom-1.711 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.016 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 Gap2.100 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 |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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| 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 |
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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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| SrNb3NO7 (mp-775922) | 0.6884 | 0.081 | 4 |
| BaNb3NO7 (mp-755370) | 0.6437 | 0.065 | 4 |
| LiV3(TeO6)2 (mp-565939) | 0.7278 | 0.000 | 4 |
| LiVOF3 (mp-764682) | 0.7161 | 0.079 | 4 |
| Ag2Mo3SeO12 (mp-566624) | 0.6569 | 0.009 | 4 |
| V9O22 (mp-850238) | 0.6114 | 0.041 | 2 |
| V2O5 (mp-510568) | 0.6086 | 0.023 | 2 |
| V2O5 (mp-25646) | 0.6281 | 0.030 | 2 |
| V12O29 (mp-774272) | 0.6752 | 0.043 | 2 |
| Hg2Mo2O7 (mp-566945) | 0.6162 | 0.003 | 3 |
| LiV6O15 (mp-776036) | 0.5898 | 0.026 | 3 |
| Tl2V8O21 (mp-642254) | 0.6074 | 0.013 | 3 |
| Ag6Mo10O33 (mp-699553) | 0.4129 | 0.022 | 3 |
| Fe2(MoO4)3 (mp-699382) | 0.6111 | 0.316 | 3 |
| NbH8N2O2F5 (mp-850868) | 0.7448 | 0.046 | 5 |
| SbH24C6(NCl2)3 (mp-738686) | 0.6586 | 0.033 | 5 |
| CuH8C2NCl3 (mp-698414) | 0.6701 | 0.058 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points16 |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: O Mo_pv Ag |
Final Energy/Atom-6.4046 eV |
Corrected Energy-372.3118 eV
-372.3118 eV = -313.8263 eV (uncorrected energy) - 35.3100 eV (MP Advanced Correction) - 23.1756 eV (MP Anion Correction)
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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)