Final Magnetic Moment119.998 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-2.627 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. |
Density3.26 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.244 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 MauguinPbca [61] |
Hall-P 2ac 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%)
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 252.2 |
| LaAlO3 (mp-2920) | <1 1 0> | <0 0 1> | 252.2 |
| LaAlO3 (mp-2920) | <1 1 1> | <0 0 1> | 252.2 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 168.1 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 252.2 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 168.1 |
| DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 168.1 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 168.1 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 252.2 |
| LiNbO3 (mp-3731) | <1 1 0> | <0 0 1> | 252.2 |
| LiNbO3 (mp-3731) | <1 1 1> | <0 0 1> | 252.2 |
| LiGaO2 (mp-5854) | <1 0 0> | <0 0 1> | 252.2 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 252.2 |
| LiTaO3 (mp-3666) | <1 1 0> | <0 0 1> | 252.2 |
| LiTaO3 (mp-3666) | <1 1 1> | <0 0 1> | 252.2 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 84.1 |
| GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 168.1 |
| TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 168.1 |
| InSb (mp-20012) | <1 1 0> | <0 0 1> | 252.2 |
| PbSe (mp-2201) | <1 1 0> | <0 0 1> | 168.1 |
| CdSe (mp-2691) | <1 1 0> | <0 0 1> | 168.1 |
| CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 252.2 |
| CdWO4 (mp-19387) | <1 0 0> | <0 0 1> | 252.2 |
| TiO2 (mp-390) | <1 0 0> | <0 0 1> | 252.2 |
| TiO2 (mp-390) | <1 1 0> | <0 0 1> | 252.2 |
| GaSb (mp-1156) | <1 1 0> | <0 0 1> | 168.1 |
| Cu (mp-30) | <1 1 0> | <0 0 1> | 168.1 |
| Al2O3 (mp-1143) | <1 0 0> | <0 0 1> | 252.2 |
| Fe2O3 (mp-24972) | <1 1 1> | <0 0 1> | 252.2 |
| ZnTe (mp-2176) | <1 1 0> | <0 0 1> | 168.1 |
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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Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points2 |
U ValuesFe: 5.3 eV |
PseudopotentialsVASP PAW: Na_pv Ca_sv Fe_pv P O |
Final Energy/Atom-7.0206 eV |
Corrected Energy-1559.6049 eV
-1559.6049 eV = -1404.1197 eV (uncorrected energy) - 89.8931 eV (MP Anion Correction) - 65.5920 eV (MP Advanced 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)