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-1.829 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. |
Density2.89 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap2.602 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%)
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <0 0 1> | 321.9 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 321.9 |
| CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 321.9 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 257.5 |
| DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 321.9 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 257.5 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 321.9 |
| BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 321.9 |
| InAs (mp-20305) | <1 0 0> | <0 1 0> | 114.2 |
| Te2W (mp-22693) | <0 1 0> | <0 0 1> | 321.9 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 321.9 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 321.9 |
| LiF (mp-1138) | <1 1 0> | <0 0 1> | 321.9 |
| Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 131.1 |
| Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 193.1 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 321.9 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 321.9 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 193.1 |
| LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 321.9 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 257.5 |
| LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 228.5 |
| Al (mp-134) | <1 1 0> | <0 0 1> | 321.9 |
| LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 321.9 |
| LiTaO3 (mp-3666) | <1 0 1> | <0 0 1> | 321.9 |
| Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 128.8 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 128.8 |
| MgO (mp-1265) | <1 1 1> | <0 0 1> | 64.4 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 193.1 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 321.9 |
| C (mp-66) | <1 1 0> | <0 0 1> | 321.9 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 193.1 |
| TiO2 (mp-2657) | <1 1 0> | <0 0 1> | 193.1 |
| TiO2 (mp-2657) | <1 1 1> | <0 0 1> | 257.5 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 321.9 |
| PbS (mp-21276) | <1 0 0> | <0 0 1> | 257.5 |
| PbS (mp-21276) | <1 1 0> | <0 0 1> | 257.5 |
| LaF3 (mp-905) | <1 0 0> | <0 0 1> | 321.9 |
| InP (mp-20351) | <1 0 0> | <0 0 1> | 257.5 |
| InP (mp-20351) | <1 1 0> | <0 0 1> | 257.5 |
| Ni (mp-23) | <1 0 0> | <0 0 1> | 257.5 |
| Ni (mp-23) | <1 1 0> | <0 0 1> | 257.5 |
| BaTiO3 (mp-5986) | <1 0 0> | <0 0 1> | 257.5 |
| TbScO3 (mp-31119) | <0 1 1> | <0 0 1> | 321.9 |
| PbSe (mp-2201) | <1 1 0> | <0 0 1> | 321.9 |
| SiC (mp-11714) | <1 1 0> | <0 0 1> | 321.9 |
| Au (mp-81) | <1 1 0> | <0 0 1> | 321.9 |
| Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 128.8 |
| Si (mp-149) | <1 1 0> | <0 0 1> | 321.9 |
| CdSe (mp-2691) | <1 0 0> | <0 1 0> | 114.2 |
| CdSe (mp-2691) | <1 1 0> | <0 0 1> | 321.9 |
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ca2AlAgO5 (mvc-5154) | 0.4993 | 0.110 | 4 |
| Rb3NaPbO4 (mp-554584) | 0.5091 | 0.000 | 4 |
| CsK4TlO4 (mp-562074) | 0.2675 | 0.000 | 4 |
| CsK4GaO4 (mp-14429) | 0.3360 | 0.000 | 4 |
| Na2Li2FeO4 (mp-25538) | 0.4599 | 0.053 | 4 |
| BiO2 (mvc-9397) | 0.6847 | 0.183 | 2 |
| Re2P5 (mp-27736) | 0.6646 | 0.000 | 2 |
| Te2Ir (mp-569322) | 0.6655 | 0.015 | 2 |
| Ge3Pt2 (mp-571640) | 0.6581 | 0.000 | 2 |
| P3Ru (mp-28400) | 0.6530 | 0.000 | 2 |
| K5FeO4 (mp-19684) | 0.3459 | 0.000 | 3 |
| K5YO4 (mp-769176) | 0.4102 | 0.000 | 3 |
| Na5AlO4 (mp-13998) | 0.4118 | 0.000 | 3 |
| Li5BO4 (mp-768960) | 0.3569 | 0.047 | 3 |
| Rb5FeO4 (mp-770305) | 0.4116 | 0.000 | 3 |
| Na2MnPO4F (mp-566286) | 0.6789 | 0.000 | 5 |
| Li4V2Fe3Co3O16 (mp-778593) | 0.6793 | 0.089 | 5 |
| Sr6Li2Cr2N8O (mp-565485) | 0.5827 | 0.246 | 5 |
| Li2CrPO4F (mp-763748) | 0.6192 | 0.052 | 5 |
| Li2CoPO4F (mp-770624) | 0.6597 | 0.050 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points6 |
U Values-- |
PseudopotentialsVASP PAW: O Na_pv K_sv Ga_d |
Final Energy/Atom-4.4605 eV |
Corrected Energy-379.3171 eV
-379.3171 eV = -356.8439 eV (uncorrected energy) - 22.4733 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)