Final Magnetic Moment61.000 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-2.290 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.081 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. |
Density4.59 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2O3 + V |
Band Gap0.237 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 MauguinC2 [5] |
HallC 2y |
Point Group2 |
Crystal Systemmonoclinic |
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] |
---|---|---|---|
InAs (mp-20305) | <1 0 0> | <1 1 0> | 149.8 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 106.4 |
LiF (mp-1138) | <1 0 0> | <1 0 -1> | 149.0 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 212.8 |
Te2Mo (mp-602) | <1 1 0> | <1 1 -1> | 182.6 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 181.7 |
TeO2 (mp-2125) | <1 0 0> | <1 0 0> | 212.8 |
CeO2 (mp-20194) | <1 0 0> | <1 0 -1> | 149.0 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 106.4 |
Fe3O4 (mp-19306) | <1 0 0> | <1 0 -1> | 149.0 |
Fe3O4 (mp-19306) | <1 1 0> | <1 0 0> | 106.4 |
LaF3 (mp-905) | <1 1 0> | <0 0 1> | 181.7 |
PbS (mp-21276) | <1 1 0> | <1 0 0> | 106.4 |
PbSe (mp-2201) | <1 1 0> | <1 0 0> | 106.4 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 0> | 211.0 |
Si (mp-149) | <1 0 0> | <1 0 -1> | 149.0 |
Au (mp-81) | <1 1 0> | <1 0 -1> | 149.0 |
CdSe (mp-2691) | <1 1 0> | <1 0 0> | 106.4 |
CdWO4 (mp-19387) | <0 0 1> | <1 1 -1> | 182.6 |
ZnTe (mp-2176) | <1 1 0> | <1 0 0> | 106.4 |
LaF3 (mp-905) | <0 0 1> | <0 0 1> | 181.7 |
GaP (mp-2490) | <1 0 0> | <1 0 -1> | 149.0 |
Ga2O3 (mp-886) | <1 0 1> | <0 0 1> | 181.7 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 0> | 212.8 |
CaCO3 (mp-3953) | <1 1 0> | <1 1 0> | 149.8 |
SiC (mp-8062) | <1 1 0> | <1 0 0> | 106.4 |
CdWO4 (mp-19387) | <1 0 1> | <0 0 1> | 181.7 |
MgF2 (mp-1249) | <1 0 1> | <1 1 -1> | 182.6 |
GaSb (mp-1156) | <1 1 0> | <1 0 0> | 106.4 |
ZnTe (mp-2176) | <1 0 0> | <1 1 0> | 149.8 |
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 |
---|---|---|---|
Li3Fe2Ni3O10 (mp-762777) | 0.7095 | 0.097 | 4 |
Li3Fe10O7F9 (mp-764475) | 0.5900 | 0.073 | 4 |
Li11Ti12(NiO8)4 (mp-765649) | 0.6366 | 0.091 | 4 |
Li11Ti4Mn12O32 (mp-765997) | 0.6547 | 0.053 | 4 |
Li11V12(CoO8)4 (mp-766109) | 0.5878 | 0.092 | 4 |
Ca5NbN5 (mp-675101) | 0.5957 | 0.000 | 3 |
Fe7(Ni3O8)2 (mp-850113) | 0.6430 | 0.119 | 3 |
Mg14Ge5O24 (mp-27295) | 0.6388 | 0.000 | 3 |
Mg14Si5O24 (mp-28663) | 0.6398 | 0.020 | 3 |
Mg8V5O16 (mp-767145) | 0.5676 | 0.042 | 3 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-points10 |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv O |
Final Energy/Atom-7.9105 eV |
Corrected Energy-515.4197 eV
-515.4197 eV = -450.8964 eV (uncorrected energy) - 42.0500 eV (MP Advanced Correction) - 22.4733 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)