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 OrderingNon-magnetic |
Formation Energy / Atom-0.787 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density7.37 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.195 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 MauguinC2/c [15] |
Hall-C 2yc |
Point Group2/m |
Crystal Systemmonoclinic |
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%)
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <1 0 0> | 218.9 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 142.9 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 218.9 |
| GaN (mp-804) | <0 0 1> | <1 0 1> | 142.9 |
| GaN (mp-804) | <1 0 1> | <1 0 0> | 291.9 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 207.9 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 291.9 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 218.9 |
| InAs (mp-20305) | <1 1 0> | <1 0 -1> | 108.8 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 291.9 |
| GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 218.9 |
| TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 218.9 |
| PbSe (mp-2201) | <1 1 0> | <1 0 -1> | 108.8 |
| BaTiO3 (mp-5986) | <1 1 0> | <1 0 -1> | 217.7 |
| NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 218.9 |
| SiC (mp-11714) | <1 0 1> | <1 0 0> | 291.9 |
| Ga2O3 (mp-886) | <1 0 0> | <1 0 0> | 73.0 |
| Au (mp-81) | <1 0 0> | <1 0 0> | 291.9 |
| Au (mp-81) | <1 1 0> | <1 0 -1> | 217.7 |
| CdSe (mp-2691) | <1 1 0> | <1 0 -1> | 108.8 |
| C (mp-48) | <1 0 0> | <1 0 0> | 291.9 |
| C (mp-48) | <1 1 0> | <1 0 0> | 291.9 |
| C (mp-48) | <1 1 1> | <1 0 0> | 291.9 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 218.9 |
| Te2W (mp-22693) | <1 0 0> | <1 0 0> | 291.9 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 218.9 |
| Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 291.9 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 291.9 |
| Ag (mp-124) | <1 1 0> | <1 0 -1> | 217.7 |
| GaSe (mp-1943) | <0 0 1> | <1 0 0> | 291.9 |
| BN (mp-984) | <1 0 0> | <1 0 0> | 291.9 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 291.9 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 291.9 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 104.0 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 1> | 142.9 |
| TeO2 (mp-2125) | <0 1 0> | <0 0 1> | 207.9 |
| TeO2 (mp-2125) | <1 0 0> | <1 0 -1> | 217.7 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 218.9 |
| C (mp-66) | <1 0 0> | <1 0 -1> | 217.7 |
| C (mp-66) | <1 1 0> | <1 0 -1> | 108.8 |
| SiC (mp-8062) | <1 1 0> | <1 0 -1> | 108.8 |
| ZnO (mp-2133) | <1 0 0> | <1 0 0> | 291.9 |
| ZnO (mp-2133) | <1 0 1> | <1 0 -1> | 217.7 |
| ZnO (mp-2133) | <1 1 1> | <1 0 -1> | 217.7 |
| MgAl2O4 (mp-3536) | <1 1 0> | <1 0 0> | 291.9 |
| GaSb (mp-1156) | <1 1 0> | <1 0 -1> | 108.8 |
| GaTe (mp-542812) | <1 0 1> | <1 0 0> | 291.9 |
| LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 291.9 |
| LiAlO2 (mp-3427) | <1 1 0> | <1 0 1> | 142.9 |
| ZnTe (mp-2176) | <1 1 0> | <1 0 -1> | 108.8 |
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| AlAg(WO4)2 (mvc-591) | 0.6956 | 0.187 | 4 |
| YAg(WO4)2 (mvc-586) | 0.7042 | 0.032 | 4 |
| LaCrNiO6 (mvc-10039) | 0.6394 | 0.254 | 4 |
| SrTaNO2 (mp-756088) | 0.6961 | 0.000 | 4 |
| SrTaNO2 (mp-780737) | 0.6955 | 0.010 | 4 |
| SnF3 (mvc-14464) | 0.5835 | 0.097 | 2 |
| AlF3 (mp-635425) | 0.5294 | 0.356 | 2 |
| RhF5 (mp-540622) | 0.6245 | 0.000 | 2 |
| TaF5 (mp-561197) | 0.5643 | 0.000 | 2 |
| NbF5 (mp-18687) | 0.5979 | 0.000 | 2 |
| BaMnF4 (mp-556850) | 0.5987 | 0.004 | 3 |
| SrMgH4 (mp-643009) | 0.5995 | 0.000 | 3 |
| Ba3Y2Cl12 (mp-768957) | 0.5747 | 0.067 | 3 |
| K3SbO4 (mp-10543) | 0.5270 | 0.000 | 3 |
| WOF3 (mp-767001) | 0.5578 | 0.000 | 3 |
| TeWNCl4F5 (mp-565402) | 0.7397 | 0.321 | 5 |
| TiTlWO5F (mp-690560) | 0.7342 | 0.000 | 5 |
| CsTaCo(OF2)2 (mp-705413) | 0.6462 | 0.000 | 5 |
| TiNbTl(O2F)2 (mp-677378) | 0.7351 | 0.030 | 5 |
| TiNb2Zn(PbO3)4 (mp-684723) | 0.7405 | 0.033 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points16 |
U Values-- |
PseudopotentialsVASP PAW: Ag Te O |
Final Energy/Atom-4.3503 eV |
Corrected Energy-188.0587 eV
-188.0587 eV = -174.0129 eV (uncorrected energy) - 14.0458 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)