Final Magnetic Moment18.014 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-2.584 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.047 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. |
Density4.38 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToFe2SiO4 + Cr2FeO4 + SiO2 |
Band Gap3.140 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%)
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 198.5 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 140.3 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 198.5 |
C (mp-66) | <1 1 0> | <1 1 0> | 198.5 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 140.3 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 198.5 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 140.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 140.3 |
Au (mp-81) | <1 1 0> | <1 1 0> | 198.5 |
ZrO2 (mp-2858) | <0 0 1> | <1 0 0> | 140.3 |
ZnO (mp-2133) | <1 0 1> | <1 1 0> | 198.5 |
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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material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Fe5(SiO4)3 (mp-566529) | 0.0312 | 0.289 | 3 |
Mn5(SiO4)3 (mp-19675) | 0.0533 | 0.079 | 3 |
Lu3Al5O12 (mp-14132) | 0.2698 | 0.000 | 3 |
Ho3Al5O12 (mp-14388) | 0.2756 | 0.000 | 3 |
Er3Al5O12 (mp-3384) | 0.2729 | 0.000 | 3 |
V2Fe3(SiO4)3 (mp-31774) | 0.0406 | 0.090 | 4 |
Ca3Ge3(MoO6)2 (mvc-4467) | 0.0381 | 0.000 | 4 |
Mg3Cr2(SiO4)3 (mp-19581) | 0.0546 | 0.699 | 4 |
Mn3Cr2(SiO4)3 (mp-19561) | 0.0529 | 0.027 | 4 |
Ca3Ge3(WO6)2 (mvc-4469) | 0.0439 | 0.034 | 4 |
NaCa2V3(CoO6)2 (mp-743703) | 0.2487 | 0.052 | 5 |
NaCa2Mg2(AsO4)3 (mp-677573) | 0.2110 | 0.000 | 5 |
Na2CaSn2(GeO4)3 (mp-677095) | 0.1897 | 0.000 | 5 |
NaCa2Mg2V3O12 (mp-706239) | 0.2471 | 0.000 | 5 |
NaCa2V3Zn2O12 (mp-706235) | 0.2435 | 0.000 | 5 |
Ca11YAl15Cr4SiO48 (mp-743917) | 0.4137 | 0.116 | 6 |
Ca3Y9Al18CrSiO48 (mp-744910) | 0.4345 | 0.021 | 6 |
Ca4Y2Al7Cr2SiO24 (mp-743704) | 0.4509 | 0.104 | 6 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eVFe: 5.3 eV |
PseudopotentialsVASP PAW: Cr_pv Fe_pv Si O |
Final Energy/Atom-7.5696 eV |
Corrected Energy-688.1773 eV
-688.1773 eV = -605.5674 eV (uncorrected energy) - 48.9000 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)