Final Magnetic Moment8.001 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-1.673 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.060 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. |
Density5.22 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToBiO2 + MnO2 |
Band Gap0.784 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 MauguinP4332 [212] |
HallP 4acd 2ab 3 |
Point Group432 |
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] |
---|---|---|---|
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 148.2 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 296.5 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 222.4 |
InAs (mp-20305) | <1 1 0> | <1 1 0> | 104.8 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 148.2 |
SiO2 (mp-6930) | <1 1 1> | <1 1 0> | 104.8 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 74.1 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 296.5 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 148.2 |
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 209.6 |
Al (mp-134) | <1 0 0> | <1 0 0> | 148.2 |
LiGaO2 (mp-5854) | <0 1 1> | <1 0 0> | 222.4 |
TeO2 (mp-2125) | <1 0 0> | <1 1 0> | 209.6 |
TeO2 (mp-2125) | <1 1 0> | <1 0 0> | 296.5 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 209.6 |
Ag (mp-124) | <1 0 0> | <1 1 1> | 256.8 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 0> | 74.1 |
Fe3O4 (mp-19306) | <1 1 0> | <1 1 0> | 104.8 |
Fe3O4 (mp-19306) | <1 1 1> | <1 1 1> | 128.4 |
Al (mp-134) | <1 1 0> | <1 1 0> | 209.6 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 296.5 |
C (mp-66) | <1 1 1> | <1 0 0> | 222.4 |
TeO2 (mp-2125) | <0 1 0> | <1 1 0> | 209.6 |
PbS (mp-21276) | <1 1 0> | <1 1 0> | 104.8 |
GaP (mp-2490) | <1 0 0> | <1 0 0> | 148.2 |
Ni (mp-23) | <1 1 0> | <1 1 0> | 104.8 |
Ga2O3 (mp-886) | <1 1 0> | <1 1 0> | 209.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 148.2 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 74.1 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 74.1 |
NaCl (mp-22862) | <1 0 0> | <1 0 0> | 296.5 |
CaCO3 (mp-3953) | <0 0 1> | <1 0 0> | 222.4 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 74.1 |
InP (mp-20351) | <1 1 0> | <1 1 0> | 104.8 |
PbSe (mp-2201) | <1 0 0> | <1 0 0> | 74.1 |
PbSe (mp-2201) | <1 1 0> | <1 1 0> | 104.8 |
BaTiO3 (mp-5986) | <1 0 1> | <1 1 0> | 209.6 |
NdGaO3 (mp-3196) | <1 1 0> | <1 0 0> | 296.5 |
Au (mp-81) | <1 0 0> | <1 0 0> | 296.5 |
CdSe (mp-2691) | <1 1 0> | <1 1 0> | 104.8 |
ZnO (mp-2133) | <1 0 1> | <1 0 0> | 222.4 |
SrTiO3 (mp-4651) | <1 1 0> | <1 0 0> | 296.5 |
GaTe (mp-542812) | <1 0 1> | <1 0 0> | 296.5 |
CaCO3 (mp-3953) | <1 1 0> | <1 0 0> | 148.2 |
CsI (mp-614603) | <1 0 0> | <1 0 0> | 296.5 |
GaSb (mp-1156) | <1 0 0> | <1 0 0> | 74.1 |
GaSb (mp-1156) | <1 1 0> | <1 1 0> | 104.8 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 222.4 |
Ge (mp-32) | <1 0 0> | <1 0 0> | 296.5 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 148.2 |
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 |
---|---|---|---|
Mn3SnO8 (mp-770865) | 0.3790 | 0.089 | 3 |
Co3BiO8 (mp-771742) | 0.3248 | 0.086 | 3 |
Mn3BiO8 (mp-770244) | 0.2263 | 0.080 | 3 |
Co3BiO8 (mp-774284) | 0.1789 | 0.071 | 3 |
Mn3SbO8 (mp-774390) | 0.4247 | 0.097 | 3 |
CaNiWO6 (mvc-14986) | 0.4443 | 0.303 | 4 |
SrLiNiF6 (mp-608230) | 0.5756 | 0.000 | 4 |
Mn3Nb2Co3O16 (mp-851279) | 0.5853 | 0.066 | 4 |
SrLiNiF6 (mp-559663) | 0.5744 | 0.000 | 4 |
NaNiIO6 (mp-561926) | 0.5738 | 0.000 | 4 |
BiO2 (mvc-4364) | 0.4904 | 0.186 | 2 |
SbO2 (mvc-2949) | 0.5043 | 0.272 | 2 |
FeO2 (mvc-15000) | 0.4982 | 0.277 | 2 |
MoO2 (mp-715482) | 0.5512 | 0.256 | 2 |
BiO2 (mvc-9397) | 0.5659 | 0.175 | 2 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesMn: 3.9 eV |
PseudopotentialsVASP PAW: Mn_pv Bi O |
Final Energy/Atom-6.6979 eV |
Corrected Energy-364.1424 eV
-364.1424 eV = -321.4989 eV (uncorrected energy) - 22.4733 eV (MP Anion Correction) - 20.1702 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)