Final Magnetic Moment-0.000 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-3.368 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.151 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. |
Density3.20 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToTiO2 |
Band Gap2.652 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 MauguinPnmm [59] |
Hall-P 2c 2bc |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <1 0 0> | <0 1 0> | 276.7 |
| AlN (mp-661) | <1 1 0> | <0 0 1> | 248.4 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 248.4 |
| AlN (mp-661) | <0 0 1> | <1 1 1> | 270.2 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 310.4 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 124.2 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 84.6 |
| CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 217.3 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 169.1 |
| GaN (mp-804) | <1 0 0> | <0 1 0> | 166.0 |
| GaN (mp-804) | <1 0 1> | <0 1 1> | 190.4 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 217.3 |
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 279.4 |
| GaN (mp-804) | <1 1 0> | <0 1 1> | 253.8 |
| SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 248.4 |
| SiO2 (mp-6930) | <1 1 0> | <0 1 0> | 332.1 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 255.7 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 84.6 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 319.6 |
| DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 310.4 |
| DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 253.7 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 248.4 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 279.4 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 279.4 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 1> | 284.3 |
| DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 279.4 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 217.3 |
| KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 248.4 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 155.2 |
| InAs (mp-20305) | <1 1 0> | <0 0 1> | 279.4 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 279.4 |
| Te2W (mp-22693) | <0 1 0> | <1 1 0> | 169.1 |
| YVO4 (mp-19133) | <1 0 1> | <1 1 1> | 270.2 |
| YVO4 (mp-19133) | <1 1 0> | <0 1 0> | 332.1 |
| CdS (mp-672) | <1 0 0> | <0 0 1> | 248.4 |
| CdS (mp-672) | <1 1 1> | <1 1 0> | 253.7 |
| LiF (mp-1138) | <1 0 0> | <0 0 1> | 248.4 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 341.5 |
| Te2Mo (mp-602) | <1 1 0> | <0 0 1> | 93.1 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 217.3 |
| Ag (mp-124) | <1 1 0> | <0 0 1> | 124.2 |
| Ag (mp-124) | <1 1 1> | <0 1 0> | 332.1 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 124.2 |
| YVO4 (mp-19133) | <1 1 1> | <0 0 1> | 248.4 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 217.3 |
| Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 279.4 |
| GaSe (mp-1943) | <1 0 0> | <0 0 1> | 279.4 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 255.7 |
| BN (mp-984) | <1 0 0> | <0 1 1> | 190.4 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 248.4 |
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ca2MnWO6 (mvc-16535) | 0.5554 | 0.021 | 4 |
| Li6AlCrO6 (mp-770562) | 0.5710 | 0.105 | 4 |
| Li6AlFeO6 (mp-779415) | 0.5175 | 0.096 | 4 |
| CrFe(BiO3)2 (mp-559001) | 0.5273 | 0.007 | 4 |
| Li6CaCeO6 (mp-556301) | 0.5332 | 0.025 | 4 |
| VO2 (mvc-12615) | 0.2235 | 0.158 | 2 |
| VO2 (mvc-13223) | 0.2719 | 0.138 | 2 |
| VO2 (mvc-11573) | 0.2687 | 0.151 | 2 |
| CrO2 (mvc-9788) | 0.1868 | 0.183 | 2 |
| CrO2 (mvc-6931) | 0.2257 | 0.187 | 2 |
| Co2(GeSe)3 (mp-5094) | 0.3573 | 0.000 | 3 |
| Sn3Te3Ir2 (mp-5142) | 0.3509 | 0.000 | 3 |
| In15SnO24 (mp-867998) | 0.3816 | 0.000 | 3 |
| FeAgTe2 (mp-29659) | 0.3473 | 0.304 | 3 |
| Tb(BiO2)3 (mp-757715) | 0.3873 | 0.036 | 3 |
| CaLaFeSbO6 (mvc-8959) | 0.6712 | 0.000 | 5 |
| CaLaFeBiO6 (mvc-8967) | 0.6132 | 0.044 | 5 |
| CaLaTaCrO6 (mvc-10008) | 0.6267 | 0.025 | 5 |
| Li4Mn2TeWO12 (mp-768044) | 0.6619 | 0.059 | 5 |
| Li4Fe2TeWO12 (mp-768021) | 0.6527 | 0.075 | 5 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points6 |
U Values-- |
PseudopotentialsVASP PAW: Ti_pv O |
Final Energy/Atom-8.8225 eV |
Corrected Energy-222.9761 eV
-222.9761 eV = -211.7395 eV (uncorrected energy) - 11.2366 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)