Final Magnetic Moment15.852 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.094 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.239 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. |
Density3.16 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToK4US3O14 + USO6 + O2 |
Band Gap0.467 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
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] |
|---|---|---|---|
| GaAs (mp-2534) | <1 1 0> | <1 0 1> | 185.9 |
| BaF2 (mp-1029) | <1 0 0> | <1 1 0> | 194.1 |
| KCl (mp-23193) | <1 0 0> | <0 1 0> | 204.9 |
| DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 257.5 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 185.9 |
| InAs (mp-20305) | <1 0 0> | <1 1 0> | 194.1 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 185.9 |
| CdS (mp-672) | <1 1 0> | <0 1 0> | 102.4 |
| CdS (mp-672) | <1 1 1> | <0 1 0> | 102.4 |
| KTaO3 (mp-3614) | <1 1 0> | <1 0 1> | 185.9 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 257.5 |
| CdTe (mp-406) | <1 1 0> | <1 0 1> | 185.9 |
| Al (mp-134) | <1 1 0> | <1 0 1> | 185.9 |
| TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 257.5 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 257.5 |
| TiO2 (mp-2657) | <0 0 1> | <1 1 0> | 194.1 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 257.5 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 164.9 |
| C (mp-66) | <1 1 0> | <0 0 1> | 257.5 |
| C (mp-66) | <1 0 0> | <0 1 0> | 102.4 |
| GdScO3 (mp-5690) | <0 0 1> | <0 0 1> | 257.5 |
| GdScO3 (mp-5690) | <1 0 0> | <1 0 1> | 185.9 |
| LaF3 (mp-905) | <1 0 0> | <0 0 1> | 257.5 |
| TbScO3 (mp-31119) | <0 0 1> | <0 0 1> | 257.5 |
| TbScO3 (mp-31119) | <1 0 0> | <1 0 1> | 185.9 |
| InSb (mp-20012) | <1 1 0> | <1 0 1> | 185.9 |
| BaTiO3 (mp-5986) | <1 0 1> | <1 0 1> | 185.9 |
| MoSe2 (mp-1634) | <1 1 0> | <1 0 1> | 185.9 |
| PbSe (mp-2201) | <1 0 0> | <1 1 0> | 194.1 |
| Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 257.5 |
| CdSe (mp-2691) | <1 0 0> | <1 1 0> | 194.1 |
| C (mp-48) | <1 0 0> | <0 0 1> | 171.7 |
| C (mp-48) | <1 0 1> | <0 0 1> | 257.5 |
| ZrO2 (mp-2858) | <1 1 1> | <0 0 1> | 257.5 |
| CdWO4 (mp-19387) | <1 0 0> | <1 0 1> | 185.9 |
| CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 85.8 |
| CdWO4 (mp-19387) | <1 1 1> | <0 1 0> | 102.4 |
| GaSb (mp-1156) | <1 0 0> | <1 1 0> | 194.1 |
| MgF2 (mp-1249) | <1 1 0> | <1 0 1> | 185.9 |
| Cu (mp-30) | <1 1 0> | <0 1 0> | 204.9 |
| Al2O3 (mp-1143) | <1 0 1> | <0 1 0> | 204.9 |
| ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 194.1 |
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 |
|---|---|---|---|
| Na6U2Mo4O21 (mp-704703) | 0.7402 | 0.004 | 4 |
| K3Cr4PO16 (mp-683600) | 0.7260 | 0.021 | 4 |
| K4US3O14 (mp-653182) | 0.6036 | 0.000 | 4 |
| Cs2Np(SO5)2 (mp-573103) | 0.6958 | 0.000 | 4 |
| UV2O8 (mp-561207) | 0.7408 | 0.000 | 3 |
| UPO5 (mp-505225) | 0.6844 | 0.000 | 3 |
| USeO6 (mp-562338) | 0.7089 | 0.000 | 3 |
| K2S2O3 (mp-1019783) | 0.7474 | 0.033 | 3 |
| K2USO7F2 (mp-867935) | 0.5938 | 0.144 | 5 |
| K2UMo(IO6)2 (mp-567163) | 0.6164 | 0.000 | 5 |
| K2UCr(IO6)2 (mp-566372) | 0.6633 | 0.000 | 5 |
| Rb2UCr(IO6)2 (mp-565811) | 0.6760 | 0.000 | 5 |
| Cr3H24C8(NO5)2 (mp-744862) | 0.7405 | 0.339 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points2 |
U Values-- |
PseudopotentialsVASP PAW: K_sv U S O |
Final Energy/Atom-6.2838 eV |
Corrected Energy-466.3170 eV
-466.3170 eV = -427.2994 eV (uncorrected energy) - 39.0176 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)