Final Magnetic Moment0.047 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-2.137 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. |
Density5.04 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap0.369 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 MauguinPc [7] |
HallP 2yc |
Point Groupm |
Crystal Systemmonoclinic |
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] |
|---|---|---|---|
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 229.2 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 114.6 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 114.6 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 229.2 |
| KCl (mp-23193) | <1 1 0> | <1 0 0> | 173.7 |
| DyScO3 (mp-31120) | <0 1 0> | <1 0 0> | 173.7 |
| Ge3(BiO3)4 (mp-23560) | <1 0 0> | <0 0 1> | 114.6 |
| C (mp-66) | <1 0 0> | <0 0 1> | 114.6 |
| GdScO3 (mp-5690) | <0 1 0> | <1 0 0> | 173.7 |
| Mg (mp-153) | <1 1 0> | <0 0 1> | 114.6 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 229.2 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <0 0 1> | 229.2 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <0 0 1> | 229.2 |
| KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 114.6 |
| GaP (mp-2490) | <1 1 0> | <1 0 0> | 173.7 |
| TbScO3 (mp-31119) | <0 1 0> | <1 0 0> | 173.7 |
| NdGaO3 (mp-3196) | <1 0 0> | <1 0 0> | 173.7 |
| NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 173.7 |
| ZrO2 (mp-2858) | <1 0 0> | <0 0 1> | 114.6 |
| CsI (mp-614603) | <1 1 0> | <1 0 0> | 173.7 |
| YAlO3 (mp-3792) | <0 0 1> | <0 0 1> | 114.6 |
| TiO2 (mp-390) | <0 0 1> | <1 0 0> | 173.7 |
| SrTiO3 (mp-4651) | <1 0 0> | <1 0 0> | 173.7 |
| GaTe (mp-542812) | <1 0 0> | <0 0 1> | 229.2 |
| CaF2 (mp-2741) | <1 1 0> | <1 0 0> | 173.7 |
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Run TypeGGA |
Energy Cutoff520 eV |
# of K-points2 |
U Values-- |
PseudopotentialsVASP PAW: Sb Au F |
Final Energy/Atom-4.0455 eV |
Corrected Energy-453.0930 eV
-453.0930 eV = -453.0930 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)