Final Magnetic Moment12.000 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-2.571 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.000 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. |
Density4.00 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToStable |
Band Gap1.964 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 MauguinF43c [219] |
HallF 4c 2 3 |
Point Group43m |
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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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
InAs (mp-20305) | <1 0 0> | <1 0 0> | 152.3 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 152.3 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 152.3 |
BaTiO3 (mp-5986) | <1 0 0> | <1 0 0> | 152.3 |
Ga2O3 (mp-886) | <1 0 -1> | <1 0 0> | 152.3 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 152.3 |
Y3Fe5O12 (mp-19648) | <1 0 0> | <1 0 0> | 152.3 |
SiC (mp-8062) | <1 0 0> | <1 0 0> | 152.3 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 152.3 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 152.3 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 152.3 |
ZnTe (mp-2176) | <1 0 0> | <1 0 0> | 152.3 |
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 |
---|---|---|---|
LiAgF3 (mp-752605) | 0.6461 | 0.051 | 3 |
CaAl2O4 (mp-559390) | 0.7026 | 0.009 | 3 |
Ni(BO2)2 (mp-565689) | 0.6729 | 0.006 | 3 |
CuGeO3 (mp-917381) | 0.7251 | 0.033 | 3 |
CuGeO3 (mp-21344) | 0.7413 | 0.033 | 3 |
Mn3B7BrO13 (mp-567153) | 0.0815 | 0.009 | 4 |
Mn3B7IO13 (mp-565322) | 0.0873 | 0.005 | 4 |
Cr3B7ClO13 (mp-566691) | 0.0237 | 0.000 | 4 |
Cr3B7BrO13 (mp-25743) | 0.0172 | 0.000 | 4 |
Co3B7IO13 (mp-25675) | 0.0470 | 0.157 | 4 |
MgTi2Be3(SiO4)3 (mvc-10530) | 0.6748 | 0.235 | 5 |
Ti2Be3Zn(SiO4)3 (mvc-10526) | 0.6851 | 0.244 | 5 |
CaTi2Be3(SiO4)3 (mvc-10776) | 0.6977 | 0.188 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesCr: 3.7 eV |
PseudopotentialsVASP PAW: Cr_pv B I O |
Final Energy/Atom-7.8376 eV |
Corrected Energy-406.5405 eV
-406.5405 eV = -376.2030 eV (uncorrected energy) - 18.2595 eV (MP Anion Correction) - 12.0780 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)