Final Magnetic Moment8.086 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-2.735 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.056 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. |
Density3.79 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToCaSiO3 + Ni3O4 + O2 |
Band Gap3.717 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 MauguinIa3d [230] |
Hall-I 4bd 2c 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%)
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| material | dissimilarity | Ehull | # of elements |
|---|---|---|---|
| Ca3Mn2(SiO4)3 (mvc-11962) | 0.0081 | 0.051 | 4 |
| Ca3Fe2(SiO4)3 (mvc-14977) | 0.0323 | 0.000 | 4 |
| Ca3Si3(CuO6)2 (mvc-3648) | 0.0211 | 0.094 | 4 |
| Ca3V2(SiO4)3 (mvc-3906) | 0.0410 | 0.036 | 4 |
| Ca3Fe2(SiO4)3 (mp-19535) | 0.0307 | 0.000 | 4 |
| Yb3Al5O12 (mp-3800) | 0.1895 | 0.033 | 3 |
| Mn5(SiO4)3 (mp-19675) | 0.1854 | 0.075 | 3 |
| Eu3Al5O12 (mp-21757) | 0.1985 | 0.002 | 3 |
| Fe5(SiO4)3 (mp-566529) | 0.1846 | 0.041 | 3 |
| Sm3Al5O12 (mp-780370) | 0.1936 | 0.000 | 3 |
| Na2CaSn2(GeO4)3 (mp-677095) | 0.1635 | 0.000 | 5 |
| NaMn2V3(PbO6)2 (mp-706292) | 0.1612 | 0.000 | 5 |
| NaCa2Mg2(AsO4)3 (mp-677573) | 0.1683 | 0.000 | 5 |
| NaCa2Mg2V3O12 (mp-706239) | 0.1841 | 0.000 | 5 |
| Li6MnV3(PO4)6 (mp-775157) | 0.1805 | 0.072 | 5 |
| Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.4108 | 0.050 | 6 |
| Ca11YAl15Cr4SiO48 (mp-743917) | 0.3443 | 0.101 | 6 |
| Ca3Y9Al18CrSiO48 (mp-744910) | 0.3961 | 0.022 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points2 |
U ValuesNi: 6.2 eV |
PseudopotentialsVASP PAW: Ca_sv Si Ni_pv O |
Final Energy/Atom-6.7501 eV |
Corrected Energy-591.0283 eV
-591.0283 eV = -540.0064 eV (uncorrected energy) - 33.7099 eV (MP Anion Correction) - 17.3120 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)