Final Magnetic Moment4.001 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-2.489 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.039 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. |
Density4.54 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToV2O3 |
Band Gap0.000 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 MauguinIa3 [206] |
Hall-I 2b 2c 3 |
Point Groupm3 |
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] |
---|---|---|---|
LaAlO3 (mp-2920) | <1 1 0> | <1 1 0> | 129.6 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 129.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 1> | 158.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 275.0 |
CdTe (mp-406) | <1 0 0> | <1 0 0> | 91.7 |
Mg (mp-153) | <1 1 0> | <1 1 0> | 259.3 |
PbS (mp-21276) | <1 0 0> | <1 0 0> | 183.3 |
GaP (mp-2490) | <1 1 1> | <1 1 1> | 158.8 |
InP (mp-20351) | <1 0 0> | <1 0 0> | 183.3 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 0> | 275.0 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 129.6 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 129.6 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 259.3 |
Si (mp-149) | <1 1 0> | <1 1 0> | 129.6 |
TiO2 (mp-390) | <1 0 0> | <1 0 0> | 183.3 |
TiO2 (mp-390) | <1 1 0> | <1 1 0> | 259.3 |
SrTiO3 (mp-4651) | <1 0 0> | <1 1 0> | 129.6 |
CaF2 (mp-2741) | <1 1 1> | <1 1 1> | 158.8 |
Fe2O3 (mp-24972) | <0 0 1> | <1 1 1> | 158.8 |
GaN (mp-804) | <1 1 0> | <1 1 0> | 259.3 |
DyScO3 (mp-31120) | <0 1 1> | <1 1 0> | 259.3 |
LiF (mp-1138) | <1 1 0> | <1 1 0> | 259.3 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 275.0 |
CdTe (mp-406) | <1 1 0> | <1 1 0> | 129.6 |
MgO (mp-1265) | <1 0 0> | <1 0 0> | 91.7 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 0> | 275.0 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 129.6 |
InSb (mp-20012) | <1 0 0> | <1 0 0> | 91.7 |
NdGaO3 (mp-3196) | <1 0 1> | <1 0 0> | 275.0 |
Si (mp-149) | <1 1 1> | <1 1 1> | 158.8 |
NaCl (mp-22862) | <1 1 1> | <1 0 0> | 275.0 |
ZrO2 (mp-2858) | <1 0 0> | <1 1 0> | 259.3 |
CsI (mp-614603) | <1 1 0> | <1 1 0> | 259.3 |
Cu (mp-30) | <1 1 1> | <1 1 1> | 158.8 |
CaF2 (mp-2741) | <1 1 0> | <1 1 0> | 129.6 |
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 |
---|---|---|---|
DyY7O12 (mp-766292) | 0.0760 | 0.001 | 3 |
Dy3Y5O12 (mp-752458) | 0.0860 | 0.000 | 3 |
Y13Ho3O24 (mp-765476) | 0.0867 | 0.001 | 3 |
Dy29Y3O48 (mp-774100) | 0.0808 | 0.000 | 3 |
DyY3O6 (mp-757197) | 0.0819 | 0.000 | 3 |
CaLa2BiO6 (mvc-15176) | 0.4337 | 0.078 | 4 |
Mg2VWO6 (mvc-5881) | 0.4676 | 0.018 | 4 |
Mg2TiWO6 (mvc-5939) | 0.4735 | 0.128 | 4 |
Mg2CrWO6 (mvc-5960) | 0.4712 | 0.047 | 4 |
InNi2SbO6 (mp-1078367) | 0.4365 | 0.000 | 4 |
Ho2O3 (mp-812) | 0.0727 | 0.000 | 2 |
Er2O3 (mp-679) | 0.0665 | 0.000 | 2 |
Lu2O3 (mp-1427) | 0.0605 | 0.000 | 2 |
Tm2O3 (mp-1767) | 0.0650 | 0.000 | 2 |
Y2O3 (mp-2652) | 0.0750 | 0.000 | 2 |
Li4Fe2TeWO12 (mp-768021) | 0.5914 | 0.083 | 5 |
Li4Cr2TeWO12 (mp-775566) | 0.6855 | 0.081 | 5 |
Li4Mn2TeWO12 (mp-768044) | 0.6453 | 0.054 | 5 |
Li4V2CrTeO12 (mp-775632) | 0.7247 | 0.181 | 5 |
Explore more synthesis descriptions for materials of composition V2O3.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv O |
Final Energy/Atom-7.9970 eV |
Corrected Energy-363.5692 eV
Uncorrected energy = -319.8812 eV
Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV
Composition-based energy adjustment (-1.700 eV/atom x 16.0 atoms) = -27.2000 eV
Corrected energy = -363.5692 eV
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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)