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-0.860 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.046 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. |
Density1.82 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToH2O + H3N + N2 + KN3 + Ca(HO)2 |
Band Gap4.183 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 MauguinCcce [68] |
HallC 2 2 1bc |
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%)
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <0 0 1> | <1 1 0> | 136.3 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 208.0 |
| SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 277.3 |
| KCl (mp-23193) | <1 1 0> | <0 1 0> | 277.3 |
| BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 117.4 |
| BaF2 (mp-1029) | <1 1 0> | <0 1 0> | 277.3 |
| KCl (mp-23193) | <1 0 0> | <0 1 0> | 277.3 |
| InAs (mp-20305) | <1 1 0> | <0 1 0> | 277.3 |
| InAs (mp-20305) | <1 0 0> | <1 0 0> | 117.4 |
| YVO4 (mp-19133) | <1 0 0> | <1 1 0> | 136.3 |
| BN (mp-984) | <0 0 1> | <0 1 0> | 208.0 |
| MoS2 (mp-1434) | <1 0 0> | <1 1 0> | 136.3 |
| TiO2 (mp-2657) | <1 0 1> | <0 1 0> | 208.0 |
| C (mp-66) | <1 1 0> | <0 1 0> | 277.3 |
| LaF3 (mp-905) | <1 1 0> | <0 1 0> | 277.3 |
| PbSe (mp-2201) | <1 0 0> | <1 0 0> | 117.4 |
| PbSe (mp-2201) | <1 1 0> | <0 1 0> | 277.3 |
| NdGaO3 (mp-3196) | <0 1 1> | <0 1 0> | 208.0 |
| NdGaO3 (mp-3196) | <1 0 1> | <0 1 0> | 208.0 |
| Ga2O3 (mp-886) | <1 0 0> | <0 1 0> | 277.3 |
| CdSe (mp-2691) | <1 0 0> | <1 0 0> | 117.4 |
| CdSe (mp-2691) | <1 1 0> | <0 1 0> | 277.3 |
| MgF2 (mp-1249) | <1 0 0> | <1 0 0> | 117.4 |
| MgF2 (mp-1249) | <1 1 1> | <0 1 0> | 277.3 |
| ZnO (mp-2133) | <1 0 1> | <0 1 0> | 138.7 |
| SiC (mp-8062) | <1 1 0> | <1 1 0> | 136.3 |
| MgF2 (mp-1249) | <1 0 1> | <0 1 0> | 208.0 |
| MgF2 (mp-1249) | <1 1 0> | <0 1 0> | 208.0 |
| Cu (mp-30) | <1 0 0> | <0 1 0> | 277.3 |
| Cu (mp-30) | <1 1 0> | <0 1 0> | 277.3 |
| GaSb (mp-1156) | <1 0 0> | <1 0 0> | 117.4 |
| GaSb (mp-1156) | <1 1 0> | <0 1 0> | 277.3 |
| GaTe (mp-542812) | <1 0 -1> | <1 0 0> | 234.8 |
| GaTe (mp-542812) | <1 0 0> | <0 1 0> | 138.7 |
| LiAlO2 (mp-3427) | <1 1 0> | <1 1 0> | 136.3 |
| ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 117.4 |
| ZnTe (mp-2176) | <1 1 0> | <0 1 0> | 277.3 |
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-points9 |
U Values-- |
PseudopotentialsVASP PAW: K_sv Ca_sv H N O |
Final Energy/Atom-6.1366 eV |
Corrected Energy-336.9956 eV
-336.9956 eV = -331.3773 eV (uncorrected energy) - 5.6183 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)