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 OrderingNon-magnetic |
Formation Energy / Atom-1.325 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.065 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. |
Density1.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O |
Band Gap5.293 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 MauguinI41/amd [141] |
HallI 4bw 2bw 1bw |
Point Group4/mmm |
Crystal Systemtetragonal |
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) | <1 1 1> | <1 0 0> | 130.5 |
| AlN (mp-661) | <1 0 1> | <1 0 1> | 157.9 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 111.2 |
| LaAlO3 (mp-2920) | <0 0 1> | <1 0 0> | 130.5 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 195.8 |
| AlN (mp-661) | <0 0 1> | <1 0 1> | 118.5 |
| AlN (mp-661) | <1 0 0> | <1 0 1> | 276.4 |
| CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 289.1 |
| CeO2 (mp-20194) | <1 1 0> | <1 1 1> | 256.1 |
| GaAs (mp-2534) | <1 0 0> | <1 0 1> | 197.4 |
| GaAs (mp-2534) | <1 1 0> | <1 0 1> | 197.4 |
| GaAs (mp-2534) | <1 1 1> | <1 0 1> | 118.5 |
| GaN (mp-804) | <0 0 1> | <1 1 1> | 153.7 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 261.0 |
| GaN (mp-804) | <1 0 1> | <1 1 1> | 153.7 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 293.6 |
| SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 177.9 |
| SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 244.7 |
| KCl (mp-23193) | <1 0 0> | <0 0 1> | 200.2 |
| DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 276.8 |
| DyScO3 (mp-31120) | <1 0 0> | <1 0 1> | 236.9 |
| DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 157.9 |
| LiF (mp-1138) | <1 1 1> | <1 0 0> | 293.6 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 236.9 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 195.8 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 200.2 |
| YVO4 (mp-19133) | <1 0 0> | <1 0 1> | 315.9 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 44.5 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 222.4 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 1> | 197.4 |
| ZnSe (mp-1190) | <1 1 0> | <1 0 1> | 236.9 |
| ZnSe (mp-1190) | <1 1 1> | <1 1 0> | 276.8 |
| Te2Mo (mp-602) | <1 0 0> | <1 1 0> | 323.0 |
| Ag (mp-124) | <1 1 0> | <1 0 1> | 197.4 |
| Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 293.6 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 197.4 |
| KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 333.6 |
| GaSe (mp-1943) | <1 1 0> | <1 1 0> | 230.7 |
| CdS (mp-672) | <0 0 1> | <1 0 1> | 118.5 |
| CdS (mp-672) | <1 0 0> | <1 1 0> | 138.4 |
| CdS (mp-672) | <1 1 0> | <1 0 0> | 97.9 |
| CdS (mp-672) | <1 1 1> | <0 0 1> | 200.2 |
| BN (mp-984) | <0 0 1> | <1 1 0> | 230.7 |
| BN (mp-984) | <1 0 1> | <1 0 1> | 315.9 |
| LiF (mp-1138) | <1 0 0> | <1 0 1> | 197.4 |
| LiF (mp-1138) | <1 1 0> | <1 0 1> | 197.4 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 333.6 |
| Te2W (mp-22693) | <0 1 0> | <1 1 0> | 323.0 |
| Te2W (mp-22693) | <0 1 1> | <1 0 0> | 228.4 |
| TePb (mp-19717) | <1 1 0> | <1 1 0> | 184.6 |
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 |
Energy Cutoff520 eV |
# of K-points11 |
U Values-- |
PseudopotentialsVASP PAW: H O |
Final Energy/Atom-4.8963 eV |
Corrected Energy-61.5652 eV
-61.5652 eV = -58.7561 eV (uncorrected energy) - 2.8092 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)