Final Magnetic Moment1.000 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-2.433 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.052 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. |
Density3.91 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVO2 |
Band Gap0.585 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 MauguinP1 [2] |
Hall-P 1 |
Point Group1 |
Crystal Systemtriclinic |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 1 -1> | 220.6 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 284.8 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 -1> | 220.6 |
GaN (mp-804) | <0 0 1> | <1 -1 0> | 79.9 |
GaN (mp-804) | <1 0 0> | <0 1 1> | 136.3 |
GaN (mp-804) | <1 0 1> | <0 1 -1> | 308.9 |
GaN (mp-804) | <1 1 0> | <0 1 1> | 90.8 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 350.0 |
SiO2 (mp-6930) | <1 0 1> | <0 1 -1> | 176.5 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 284.8 |
AlN (mp-661) | <0 0 1> | <0 1 1> | 136.3 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 207.1 |
AlN (mp-661) | <1 0 1> | <1 1 -1> | 127.6 |
AlN (mp-661) | <1 1 0> | <0 1 0> | 109.6 |
AlN (mp-661) | <1 1 1> | <0 1 1> | 227.1 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 90.8 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 265.7 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 -1> | 308.9 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 181.3 |
DyScO3 (mp-31120) | <1 0 1> | <1 -1 0> | 159.8 |
InAs (mp-20305) | <1 0 0> | <0 1 -1> | 308.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 155.4 |
CeO2 (mp-20194) | <1 1 0> | <1 -1 1> | 213.6 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 233.0 |
GaAs (mp-2534) | <1 0 0> | <1 -1 0> | 159.8 |
GaAs (mp-2534) | <1 1 0> | <1 -1 0> | 319.6 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 292.2 |
KTaO3 (mp-3614) | <1 1 1> | <1 -1 -1> | 82.1 |
BaF2 (mp-1029) | <1 0 0> | <0 1 -1> | 308.9 |
CdS (mp-672) | <0 0 1> | <1 -1 -1> | 123.1 |
CdS (mp-672) | <1 0 0> | <1 0 0> | 116.7 |
CdS (mp-672) | <1 0 1> | <0 1 -1> | 132.4 |
CdS (mp-672) | <1 1 0> | <0 1 0> | 146.1 |
CdS (mp-672) | <1 1 1> | <1 0 -1> | 157.0 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 212.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 181.3 |
LiF (mp-1138) | <1 1 0> | <1 -1 0> | 159.8 |
LiF (mp-1138) | <1 1 1> | <0 1 0> | 255.7 |
SiO2 (mp-6930) | <1 0 0> | <0 1 1> | 136.3 |
SiO2 (mp-6930) | <1 1 0> | <0 1 1> | 45.4 |
SiO2 (mp-6930) | <1 1 1> | <1 -1 0> | 159.8 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 310.7 |
DyScO3 (mp-31120) | <1 1 1> | <1 0 0> | 272.2 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 155.4 |
Te2W (mp-22693) | <0 1 0> | <0 1 -1> | 264.8 |
Te2W (mp-22693) | <0 1 1> | <0 1 1> | 181.7 |
ZnSe (mp-1190) | <1 0 0> | <1 -1 0> | 159.8 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 292.2 |
YVO4 (mp-19133) | <0 0 1> | <1 -1 0> | 199.8 |
YVO4 (mp-19133) | <1 0 0> | <1 0 0> | 272.2 |
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 |
---|---|---|---|
LiFeF4 (mp-777252) | 0.5416 | 0.308 | 3 |
LiVF4 (mp-766953) | 0.5174 | 0.082 | 3 |
MnNbO4 (mp-774148) | 0.5672 | 0.052 | 3 |
MgTa2O6 (mvc-1623) | 0.5953 | 0.061 | 3 |
TiCo3O8 (mp-1094102) | 0.5135 | 0.223 | 3 |
LiV2(OF)3 (mp-782714) | 0.5364 | 0.091 | 4 |
LiV2(OF)3 (mp-782821) | 0.5440 | 0.257 | 4 |
LiV2OF5 (mp-764220) | 0.4561 | 0.062 | 4 |
LiV2(OF)3 (mp-779054) | 0.5217 | 0.085 | 4 |
LiV2(OF)3 (mp-777966) | 0.5021 | 0.193 | 4 |
VO2 (mp-1094031) | 0.6683 | 0.018 | 2 |
ZrO2 (mp-775935) | 0.6522 | 0.087 | 2 |
VO2 (mp-777858) | 0.6587 | 0.063 | 2 |
VO2 (mp-715553) | 0.6355 | 0.273 | 2 |
TiO2 (mp-1840) | 0.6721 | 0.020 | 2 |
Explore more synthesis descriptions for materials of composition VO2.
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-7.7306 eV |
Corrected Energy-131.3915 eV
-131.3915 eV = -115.9586 eV (uncorrected energy) - 8.4100 eV (MP Advanced Correction) - 7.0229 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)