Final Magnetic Moment0.991 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-2.270 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.082 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. |
Density2.61 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVO2 + V2O5 |
Band Gap1.161 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 MauguinP31c [159] |
HallP 3 2c |
Point Group3m |
Crystal Systemtrigonal |
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%)
Select an element to display a spectrum averaged over all sites of that element in the structure.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 101.8 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 105.9 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 211.9 |
YVO4 (mp-19133) | <1 0 1> | <1 0 0> | 211.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 105.9 |
GdScO3 (mp-5690) | <0 1 1> | <1 0 0> | 105.9 |
Mg (mp-153) | <0 0 1> | <1 0 0> | 105.9 |
LaF3 (mp-905) | <1 0 1> | <1 0 0> | 211.9 |
TbScO3 (mp-31119) | <0 1 1> | <1 0 0> | 105.9 |
Ni (mp-23) | <1 1 0> | <1 0 0> | 105.9 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 101.8 |
NdGaO3 (mp-3196) | <1 1 1> | <1 0 0> | 211.9 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 105.9 |
SrTiO3 (mp-4651) | <1 0 1> | <1 0 0> | 105.9 |
LaAlO3 (mp-2920) | <1 0 0> | <1 0 1> | 147.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 101.8 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 211.9 |
MoS2 (mp-1434) | <1 0 0> | <1 0 0> | 211.9 |
GdScO3 (mp-5690) | <1 1 1> | <1 0 0> | 211.9 |
TbScO3 (mp-31119) | <1 1 1> | <1 0 0> | 211.9 |
SiC (mp-8062) | <1 1 1> | <0 0 1> | 101.8 |
TiO2 (mp-390) | <1 0 0> | <1 1 0> | 183.5 |
TiO2 (mp-390) | <1 1 0> | <1 0 0> | 105.9 |
CsI (mp-614603) | <1 1 1> | <0 0 1> | 101.8 |
ZnO (mp-2133) | <1 0 0> | <1 0 0> | 105.9 |
SrTiO3 (mp-4651) | <1 1 1> | <1 0 0> | 211.9 |
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.
Once you have registered you can also "vote" for full calculation of this material's elastic properties.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
CeVO4 (mp-616637) | 0.5649 | 0.112 | 3 |
VO2F (mp-764232) | 0.5986 | 0.005 | 3 |
FeHO2 (mp-625284) | 0.4572 | 0.381 | 3 |
V3O7 (mvc-13330) | 0.5320 | 0.051 | 2 |
CrO3 (mvc-13999) | 0.7223 | 0.864 | 2 |
MoO3 (mvc-13534) | 0.7372 | 0.958 | 2 |
Mo3O7 (mvc-9246) | 0.5208 | 0.214 | 2 |
Cr3O7 (mvc-9236) | 0.5503 | 0.276 | 2 |
CdH6C(BrN)3 (mp-695891) | 0.7369 | 0.000 | 5 |
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesV: 3.25 eV |
PseudopotentialsVASP PAW: V_pv O |
Final Energy/Atom-7.4621 eV |
Corrected Energy-507.4972 eV
-507.4972 eV = -447.7250 eV (uncorrected energy) - 30.2760 eV (MP Advanced Correction) - 29.4962 eV (MP Anion Correction)
|
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)