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-0.746 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. |
Density12.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.000 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 MauguinP63mc [186] |
HallP 6c 2c |
Point Group6mm |
Crystal Systemhexagonal |
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] |
|---|---|---|---|
| BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 266.8 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 323.7 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 88.9 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 323.7 |
| DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 323.7 |
| DyScO3 (mp-31120) | <1 1 1> | <1 0 1> | 220.0 |
| LiF (mp-1138) | <1 1 0> | <1 0 0> | 259.0 |
| LiF (mp-1138) | <1 1 1> | <0 0 1> | 88.9 |
| YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 224.3 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 129.5 |
| Ag (mp-124) | <1 1 0> | <1 0 1> | 220.0 |
| Ag (mp-124) | <1 1 1> | <0 0 1> | 88.9 |
| GaSe (mp-1943) | <0 0 1> | <0 0 1> | 88.9 |
| BN (mp-984) | <0 0 1> | <0 0 1> | 266.8 |
| BN (mp-984) | <1 0 1> | <1 0 1> | 220.0 |
| BN (mp-984) | <1 1 0> | <0 0 1> | 266.8 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 0 1> | 110.0 |
| C (mp-66) | <1 1 0> | <1 0 1> | 110.0 |
| LaF3 (mp-905) | <1 0 0> | <0 0 1> | 266.8 |
| GaP (mp-2490) | <1 0 0> | <1 0 0> | 323.7 |
| TbScO3 (mp-31119) | <1 1 1> | <1 0 1> | 220.0 |
| PbSe (mp-2201) | <1 1 1> | <0 0 1> | 266.8 |
| SiC (mp-11714) | <1 0 1> | <1 1 0> | 224.3 |
| Si (mp-149) | <1 0 0> | <1 0 0> | 323.7 |
| Au (mp-81) | <1 1 0> | <1 0 1> | 220.0 |
| CdSe (mp-2691) | <1 0 0> | <1 0 0> | 194.2 |
| WSe2 (mp-1821) | <0 0 1> | <0 0 1> | 266.8 |
| AlN (mp-661) | <1 0 0> | <1 0 0> | 323.7 |
| AlN (mp-661) | <1 1 0> | <1 0 1> | 110.0 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 323.7 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 323.7 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 112.1 |
| SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 110.0 |
| SiO2 (mp-6930) | <1 1 0> | <1 0 0> | 323.7 |
| InAs (mp-20305) | <1 1 1> | <0 0 1> | 266.8 |
| CdS (mp-672) | <1 0 0> | <1 0 0> | 259.0 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 112.1 |
| Te2W (mp-22693) | <1 0 0> | <1 0 0> | 194.2 |
| YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 266.8 |
| YVO4 (mp-19133) | <1 1 0> | <1 0 0> | 64.7 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 266.8 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 259.0 |
| LiGaO2 (mp-5854) | <0 1 0> | <1 0 0> | 64.7 |
| LiGaO2 (mp-5854) | <1 0 0> | <1 0 0> | 323.7 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 0 0> | 194.2 |
| TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 259.0 |
| TiO2 (mp-2657) | <1 1 0> | <1 0 0> | 194.2 |
| C (mp-66) | <1 1 1> | <0 0 1> | 88.9 |
| GdScO3 (mp-5690) | <1 1 1> | <1 0 1> | 220.0 |
| TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 323.7 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-points16 |
U Values-- |
PseudopotentialsVASP PAW: Th Pt |
Final Energy/Atom-7.7506 eV |
Corrected Energy-155.0120 eV
-155.0120 eV = -155.0120 eV (uncorrected energy)
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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)