Final Magnetic Moment9.862 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-2.533 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density4.19 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCa2Mn3O8 + CaO + NiO |
Band Gap2.198 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) | <1 0 1> | <1 0 0> | 294.8 |
| LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 122.8 |
| AlN (mp-661) | <0 0 1> | <1 1 0> | 170.2 |
| AlN (mp-661) | <1 1 1> | <1 1 0> | 170.2 |
| CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 294.8 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 220.9 |
| GaN (mp-804) | <1 0 0> | <1 1 1> | 185.4 |
| GaN (mp-804) | <1 1 0> | <1 0 0> | 294.8 |
| KCl (mp-23193) | <1 0 0> | <1 0 1> | 122.8 |
| KCl (mp-23193) | <1 1 0> | <0 0 1> | 294.5 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 73.6 |
| DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 185.4 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 220.9 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 1> | 245.6 |
| MgO (mp-1265) | <1 1 1> | <0 0 1> | 220.9 |
| TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 220.9 |
| TiO2 (mp-2657) | <1 1 1> | <1 0 0> | 294.8 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 294.5 |
| Te2W (mp-22693) | <0 0 1> | <1 0 1> | 245.6 |
| GdScO3 (mp-5690) | <1 0 0> | <1 1 1> | 185.4 |
| Mg (mp-153) | <1 1 0> | <1 0 0> | 294.8 |
| TePb (mp-19717) | <1 0 0> | <0 0 1> | 220.9 |
| TePb (mp-19717) | <1 1 0> | <0 0 1> | 294.5 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 73.6 |
| KP(HO2)2 (mp-23959) | <0 0 1> | <1 0 0> | 294.8 |
| KP(HO2)2 (mp-23959) | <0 1 0> | <1 0 0> | 294.8 |
| GaP (mp-2490) | <1 1 1> | <0 0 1> | 220.9 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 294.5 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 220.9 |
| TbScO3 (mp-31119) | <1 0 0> | <1 1 1> | 185.4 |
| InSb (mp-20012) | <1 1 1> | <0 0 1> | 73.6 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 220.9 |
| LiNbO3 (mp-3731) | <1 0 0> | <1 0 0> | 294.8 |
| BaTiO3 (mp-5986) | <1 0 1> | <1 1 1> | 185.4 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 294.5 |
| MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 220.9 |
| Al (mp-134) | <1 0 0> | <1 0 1> | 245.6 |
| CdTe (mp-406) | <1 0 0> | <0 0 1> | 220.9 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 73.6 |
| C (mp-48) | <1 0 1> | <0 0 1> | 294.5 |
| ZrO2 (mp-2858) | <1 0 -1> | <1 0 0> | 294.8 |
| ZrO2 (mp-2858) | <1 0 1> | <1 1 0> | 170.2 |
| YAlO3 (mp-3792) | <0 1 1> | <1 0 0> | 98.3 |
| YAlO3 (mp-3792) | <1 0 1> | <1 0 0> | 98.3 |
| LiTaO3 (mp-3666) | <1 0 0> | <1 0 0> | 294.8 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 220.9 |
| SiC (mp-8062) | <1 1 1> | <0 0 1> | 294.5 |
| C (mp-66) | <1 1 1> | <0 0 1> | 294.5 |
| Mg (mp-153) | <0 0 1> | <0 0 1> | 220.9 |
| Mg (mp-153) | <1 1 1> | <1 0 0> | 294.8 |
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ca3MnNiO6 (mvc-16517) | 0.0985 | 0.004 | 4 |
| Ca3MnCoO6 (mp-704674) | 0.1929 | 0.054 | 4 |
| NaSr3RuO6 (mp-6233) | 0.2019 | 0.000 | 4 |
| Ca3MnZnO6 (mp-19224) | 0.1621 | 0.005 | 4 |
| Ca3TiNiO6 (mp-997184) | 0.1702 | 0.057 | 4 |
| Sr4HfO6 (mp-779428) | 0.2290 | 0.065 | 3 |
| Ca4PdO6 (mp-10299) | 0.2297 | 0.000 | 3 |
| Ca4IrO6 (mp-4100) | 0.2154 | 0.023 | 3 |
| Ca4PtO6 (mp-8568) | 0.2370 | 0.002 | 3 |
| Sr4IrO6 (mp-9039) | 0.2336 | 0.000 | 3 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points10 |
U ValuesNi: 6.2 eVMn: 3.9 eV |
PseudopotentialsVASP PAW: O Ca_sv Mn_pv Ni_pv |
Final Energy/Atom-6.3950 eV |
Corrected Energy-156.8079 eV
-156.8079 eV = -140.6907 eV (uncorrected energy) - 8.4275 eV (MP Anion Correction) - 7.6897 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)