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-1.017 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. |
Density8.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.149 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 MauguinFm3m [225] |
Hall-F 4 2 3 |
Point Groupm3m |
Crystal Systemcubic |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
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Download spectra for every symmetrically equivalent absorption site in the structure.
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| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 0 0> | <1 0 0> | 186.1 |
| AlN (mp-661) | <0 0 1> | <1 0 0> | 297.8 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 148.9 |
| GaAs (mp-2534) | <1 0 0> | <1 0 0> | 297.8 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 37.2 |
| BaF2 (mp-1029) | <1 1 0> | <1 1 0> | 52.6 |
| BaF2 (mp-1029) | <1 1 1> | <1 1 1> | 64.5 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 148.9 |
| SiO2 (mp-6930) | <1 0 1> | <1 1 1> | 322.4 |
| SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 260.6 |
| KCl (mp-23193) | <1 0 0> | <1 0 0> | 335.0 |
| GaN (mp-804) | <0 0 1> | <1 0 0> | 186.1 |
| GaN (mp-804) | <1 0 0> | <1 0 0> | 186.1 |
| GaN (mp-804) | <1 0 1> | <1 1 0> | 263.2 |
| GaN (mp-804) | <1 1 0> | <1 1 0> | 315.9 |
| SiO2 (mp-6930) | <0 0 1> | <1 1 1> | 64.5 |
| DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 315.9 |
| InAs (mp-20305) | <1 1 0> | <1 1 0> | 52.6 |
| InAs (mp-20305) | <1 1 1> | <1 1 1> | 64.5 |
| ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 297.8 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 148.9 |
| KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 210.6 |
| KTaO3 (mp-3614) | <1 1 1> | <1 1 1> | 193.4 |
| CdS (mp-672) | <0 0 1> | <1 0 0> | 186.1 |
| CdS (mp-672) | <1 0 1> | <1 0 0> | 260.6 |
| LiF (mp-1138) | <1 1 0> | <1 1 0> | 210.6 |
| LiF (mp-1138) | <1 1 1> | <1 1 1> | 257.9 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 37.2 |
| LiF (mp-1138) | <1 0 0> | <1 0 0> | 148.9 |
| Te2W (mp-22693) | <0 0 1> | <1 1 0> | 263.2 |
| Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 186.1 |
| Ag (mp-124) | <1 0 0> | <1 0 0> | 297.8 |
| TePb (mp-19717) | <1 0 0> | <1 0 0> | 335.0 |
| Te2Mo (mp-602) | <0 0 1> | <1 0 0> | 111.7 |
| Te2Mo (mp-602) | <1 1 1> | <1 0 0> | 186.1 |
| BN (mp-984) | <1 0 1> | <1 0 0> | 223.3 |
| BN (mp-984) | <1 1 0> | <1 1 1> | 64.5 |
| BN (mp-984) | <1 1 1> | <1 1 0> | 263.2 |
| Bi2Se3 (mp-541837) | <0 0 1> | <1 0 0> | 186.1 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 186.1 |
| BN (mp-984) | <0 0 1> | <1 0 0> | 260.6 |
| Bi2Se3 (mp-541837) | <1 0 0> | <1 0 0> | 260.6 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 148.9 |
| Al (mp-134) | <1 1 0> | <1 1 0> | 210.6 |
| Al (mp-134) | <1 1 1> | <1 1 1> | 193.4 |
| LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 315.9 |
| LiGaO2 (mp-5854) | <1 1 0> | <1 1 1> | 193.4 |
| CdTe (mp-406) | <1 0 0> | <1 0 0> | 186.1 |
| TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 297.8 |
| LiGaO2 (mp-5854) | <0 1 1> | <1 1 1> | 128.9 |
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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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| LiNi6O6F (mp-765554) | 0.2658 | 0.060 | 4 |
| Li2TiCrO4 (mp-773295) | 0.2736 | 0.085 | 4 |
| LiNiOF (mp-765787) | 0.2509 | 0.041 | 4 |
| LiNi4O4F (mp-765814) | 0.2638 | 0.066 | 4 |
| Li2FeCuO4 (mp-773460) | 0.2552 | 0.045 | 4 |
| ScAs (mp-2052) | 0.0000 | 0.000 | 2 |
| AgF (mp-7592) | 0.0000 | 0.000 | 2 |
| ZrP (mp-930) | 0.0000 | 0.046 | 2 |
| RbCl (mp-23295) | 0.0000 | 0.000 | 2 |
| CdS (mp-370) | 0.0000 | 0.133 | 2 |
| KNaH2 (mp-1007637) | 0.0000 | 0.055 | 3 |
| MnCdO2 (mp-763469) | 0.0000 | 0.053 | 3 |
| ScH4Pd3 (mp-981386) | 0.0000 | 0.035 | 3 |
| CaCdO2 (mp-753287) | 0.0000 | 0.000 | 3 |
| RbNaH2 (mp-999274) | 0.0000 | 0.105 | 3 |
| As (mp-10) | 0.0000 | 0.107 | 1 |
| Sc (mp-1008681) | 0.0000 | 0.716 | 1 |
| C (mp-998866) | 0.0000 | 2.757 | 1 |
| Ca (mp-10683) | 0.0000 | 0.396 | 1 |
| Se (mp-7755) | 0.0000 | 0.181 | 1 |
Run TypeGGA |
Energy Cutoff520 eV |
# of K-points60 |
U Values-- |
PseudopotentialsVASP PAW: Sb Lu_3 |
Final Energy/Atom-5.3419 eV |
Corrected Energy-10.6837 eV
-10.6837 eV = -10.6837 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)