Final Magnetic Moment12.000 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-2.524 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.164 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. |
Density5.10 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToAl2O3 + MoO2 + Mo |
Band Gap1.738 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 MauguinPbnm [62] |
Hall-P 2c 2ab |
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%)
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.
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <0 0 1> | 298.4 |
| AlN (mp-661) | <1 0 0> | <0 1 0> | 170.5 |
| AlN (mp-661) | <1 0 1> | <1 1 1> | 198.7 |
| AlN (mp-661) | <1 1 0> | <1 1 0> | 241.7 |
| AlN (mp-661) | <1 1 1> | <0 1 1> | 202.1 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 244.1 |
| CeO2 (mp-20194) | <1 1 0> | <1 0 1> | 253.5 |
| GaAs (mp-2534) | <1 0 0> | <0 0 1> | 135.6 |
| GaAs (mp-2534) | <1 1 0> | <1 1 0> | 241.7 |
| BaF2 (mp-1029) | <1 0 0> | <1 1 1> | 331.2 |
| GaN (mp-804) | <0 0 1> | <1 1 0> | 302.2 |
| GaN (mp-804) | <1 0 0> | <0 1 1> | 50.5 |
| GaN (mp-804) | <1 0 1> | <0 1 0> | 170.5 |
| GaN (mp-804) | <1 1 0> | <0 1 0> | 85.2 |
| SiO2 (mp-6930) | <1 0 0> | <1 1 0> | 241.7 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 244.1 |
| SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 341.0 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 217.0 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 181.3 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 0> | 241.7 |
| DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 127.9 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 352.6 |
| ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 135.6 |
| ZnSe (mp-1190) | <1 1 0> | <1 1 0> | 241.7 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 128.5 |
| KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 202.1 |
| CdS (mp-672) | <0 0 1> | <1 1 0> | 60.4 |
| CdS (mp-672) | <1 0 0> | <1 1 1> | 198.7 |
| CdS (mp-672) | <1 0 1> | <0 1 0> | 127.9 |
| CdS (mp-672) | <1 1 0> | <1 1 1> | 198.7 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 135.6 |
| LiF (mp-1138) | <1 1 0> | <0 1 0> | 255.7 |
| Te2W (mp-22693) | <0 0 1> | <0 1 1> | 202.1 |
| Te2W (mp-22693) | <0 1 1> | <0 1 0> | 170.5 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 54.2 |
| YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 325.5 |
| YVO4 (mp-19133) | <1 0 1> | <0 0 1> | 217.0 |
| YVO4 (mp-19133) | <1 1 0> | <0 1 1> | 202.1 |
| YVO4 (mp-19133) | <1 1 1> | <0 1 0> | 85.2 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 217.0 |
| TePb (mp-19717) | <1 1 0> | <1 0 1> | 304.2 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 244.1 |
| MgO (mp-1265) | <1 1 0> | <1 1 0> | 302.2 |
| MgO (mp-1265) | <1 1 1> | <0 0 1> | 217.0 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 135.6 |
| Ag (mp-124) | <1 1 0> | <0 1 0> | 298.4 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 217.0 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 108.5 |
| TiO2 (mp-2657) | <1 0 0> | <0 1 1> | 151.6 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 298.4 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Zn2BiWO6 (mvc-5039) | 0.5557 | 0.100 | 4 |
| TaZn2BiO6 (mvc-4172) | 0.6101 | 0.178 | 4 |
| Zn2BiSbO6 (mvc-3956) | 0.5916 | 0.140 | 4 |
| LiFeSiO4 (mp-868323) | 0.6014 | 0.040 | 4 |
| LiVSiO4 (mp-767049) | 0.5999 | 0.019 | 4 |
| Fe5O8 (mp-543082) | 0.7273 | 0.440 | 2 |
| Zn3Bi2O7 (mvc-14357) | 0.5055 | 0.086 | 3 |
| AlVO3 (mvc-15903) | 0.2486 | 0.152 | 3 |
| MnAlO3 (mvc-15901) | 0.4547 | 0.149 | 3 |
| AlWO3 (mvc-4004) | 0.4755 | 0.294 | 3 |
| VGaO3 (mp-769857) | 0.4773 | 0.093 | 3 |
| Li4Nb2Fe3Te3O16 (mp-765556) | 0.7396 | 0.161 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points32 |
U ValuesMo: 4.38 eV |
PseudopotentialsVASP PAW: Al Mo_pv O |
Final Energy/Atom-7.2800 eV |
Corrected Energy-168.1519 eV
-168.1519 eV = -145.6004 eV (uncorrected energy) - 14.1240 eV (MP Advanced Correction) - 8.4275 eV (MP Anion Correction)
|
|
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)