Final Magnetic Moment4.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFM |
Formation Energy / Atom-2.945 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.057 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. |
Density3.98 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaO + CaTiO3 + NiO |
Band Gap3.181 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 MauguinR3c [167] |
Hall-R 3 2"c |
Point Group3m |
Crystal Systemtrigonal |
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] |
|---|---|---|---|
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 75.7 |
| LaAlO3 (mp-2920) | <1 0 1> | <1 0 0> | 299.7 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 75.7 |
| AlN (mp-661) | <1 0 0> | <1 1 0> | 173.0 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 299.7 |
| GaN (mp-804) | <1 1 1> | <1 0 0> | 299.7 |
| LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 125.3 |
| AlN (mp-661) | <1 1 1> | <1 1 0> | 173.0 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 299.7 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 227.1 |
| Te2W (mp-22693) | <0 0 1> | <1 0 0> | 199.8 |
| TePb (mp-19717) | <1 1 0> | <1 0 0> | 299.7 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 75.7 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 227.1 |
| DyScO3 (mp-31120) | <0 1 0> | <1 1 0> | 173.0 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 227.1 |
| LiF (mp-1138) | <1 0 0> | <1 0 1> | 250.7 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 302.8 |
| MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 299.7 |
| MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 199.8 |
| CdTe (mp-406) | <1 1 0> | <0 0 1> | 302.8 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 75.7 |
| SiC (mp-7631) | <0 0 1> | <1 0 0> | 99.9 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 299.7 |
| LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 299.7 |
| MgO (mp-1265) | <1 1 1> | <0 0 1> | 227.1 |
| Mg (mp-153) | <1 1 0> | <1 1 0> | 173.0 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 302.8 |
| Mg (mp-153) | <1 1 1> | <1 0 0> | 299.7 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 299.7 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 299.7 |
| LaF3 (mp-905) | <0 0 1> | <0 0 1> | 302.8 |
| TiO2 (mp-2657) | <0 0 1> | <1 0 0> | 299.7 |
| TbScO3 (mp-31119) | <0 1 0> | <1 1 0> | 173.0 |
| InSb (mp-20012) | <1 1 0> | <0 0 1> | 302.8 |
| GdScO3 (mp-5690) | <1 0 0> | <1 1 1> | 188.9 |
| Mg (mp-153) | <1 0 0> | <1 0 0> | 99.9 |
| NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 151.4 |
| NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 199.8 |
| InSb (mp-20012) | <1 1 1> | <0 0 1> | 75.7 |
| NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 299.7 |
| SiC (mp-11714) | <0 0 1> | <1 0 0> | 99.9 |
| Si (mp-149) | <1 0 0> | <1 0 0> | 299.7 |
| WS2 (mp-224) | <0 0 1> | <1 0 0> | 299.7 |
| WS2 (mp-224) | <1 1 1> | <1 0 0> | 299.7 |
| C (mp-48) | <0 0 1> | <0 0 1> | 227.1 |
| C (mp-48) | <1 0 1> | <0 0 1> | 302.8 |
| NaCl (mp-22862) | <1 1 1> | <0 0 1> | 227.1 |
| ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 173.0 |
| ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 173.0 |
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ca3MnNiO6 (mvc-16517) | 0.1460 | 0.004 | 4 |
| NaSr3RuO6 (mp-6233) | 0.2072 | 0.000 | 4 |
| LiCa3RuO6 (mp-6342) | 0.1440 | 0.000 | 4 |
| NaSr3IrO6 (mp-6662) | 0.2034 | 0.000 | 4 |
| Ca3MnNiO6 (mp-25543) | 0.1702 | 0.002 | 4 |
| V3Se4 (mp-22700) | 0.7427 | 0.000 | 2 |
| Sr4HfO6 (mp-779428) | 0.2295 | 0.065 | 3 |
| Ca4PdO6 (mp-10299) | 0.2820 | 0.000 | 3 |
| Ca4IrO6 (mp-4100) | 0.1930 | 0.023 | 3 |
| Ca4PtO6 (mp-8568) | 0.2476 | 0.002 | 3 |
| Sr4IrO6 (mp-9039) | 0.3244 | 0.000 | 3 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points10 |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Ti_pv Ni_pv O |
Final Energy/Atom-6.8458 eV |
Corrected Energy-163.3634 eV
-163.3634 eV = -150.6079 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 4.3280 eV (MP Advanced 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)