Final Magnetic Moment24.983 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-2.557 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.033 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. |
Density4.29 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToMn(FeO2)2 + Mn2SiO4 + SiO2 |
Band Gap2.364 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 |
---|---|---|---|
Fe5(SiO4)3 (mp-566529) | 0.1138 | 0.289 | 3 |
Mn5(SiO4)3 (mp-19675) | 0.1208 | 0.079 | 3 |
Lu3Al5O12 (mp-14132) | 0.3022 | 0.000 | 3 |
Ho3Al5O12 (mp-14388) | 0.3053 | 0.000 | 3 |
Er3Al5O12 (mp-3384) | 0.3039 | 0.000 | 3 |
Ca3Mn2(SiO4)3 (mp-19597) | 0.1145 | 0.049 | 4 |
V2Fe3(SiO4)3 (mp-31774) | 0.1178 | 0.090 | 4 |
Mn3V2(SiO4)3 (mp-19549) | 0.0208 | 0.064 | 4 |
Mn3Cr2(SiO4)3 (mp-19561) | 0.1080 | 0.027 | 4 |
Cr2Fe3(SiO4)3 (mp-19631) | 0.1156 | 0.047 | 4 |
NaCa2V3(CoO6)2 (mp-743703) | 0.2383 | 0.052 | 5 |
NaCa2Mg2(AsO4)3 (mp-677573) | 0.2028 | 0.000 | 5 |
Na2CaSn2(GeO4)3 (mp-677095) | 0.2080 | 0.000 | 5 |
NaCa2Mg2V3O12 (mp-706239) | 0.2343 | 0.000 | 5 |
NaCa2V3Zn2O12 (mp-706235) | 0.2313 | 0.000 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.3907 | 0.116 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.4148 | 0.021 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.4310 | 0.104 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Mn_pv Fe_pv Si O |
Final Energy/Atom-7.6136 eV |
Corrected Energy-684.8328 eV
-684.8328 eV = -609.0886 eV (uncorrected energy) - 42.0342 eV (MP Advanced Correction) - 33.7099 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)