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-2.427 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.058 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. |
Density3.84 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVO2 |
Band Gap0.808 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 MauguinPma2 [28] |
HallP 2 2a |
Point Groupmm2 |
Crystal Systemorthorhombic |
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] |
---|---|---|---|
AlN (mp-661) | <0 0 1> | <0 0 1> | 332.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 265.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 332.1 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 148.3 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 332.1 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 296.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 222.5 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 265.7 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 222.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 332.1 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 1> | 188.7 |
InAs (mp-20305) | <1 0 0> | <1 0 0> | 74.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 265.7 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 296.6 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 148.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 296.6 |
LiF (mp-1138) | <1 0 0> | <1 0 0> | 148.3 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 265.7 |
Te2W (mp-22693) | <0 1 1> | <1 0 0> | 296.6 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 268.1 |
Te2Mo (mp-602) | <1 0 1> | <0 1 0> | 268.1 |
Ag (mp-124) | <1 0 0> | <1 0 0> | 296.6 |
Ag (mp-124) | <1 1 0> | <1 0 1> | 99.5 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 199.3 |
GaSe (mp-1943) | <1 0 0> | <1 1 0> | 199.9 |
GaSe (mp-1943) | <1 0 1> | <0 1 1> | 283.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 132.8 |
BN (mp-984) | <1 1 0> | <0 0 1> | 66.4 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 283.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 148.3 |
TeO2 (mp-2125) | <0 0 1> | <1 0 0> | 296.6 |
TiO2 (mp-2657) | <1 0 0> | <1 0 0> | 222.5 |
C (mp-66) | <1 1 0> | <1 0 1> | 199.1 |
Mg (mp-153) | <0 0 1> | <0 1 1> | 283.1 |
Mg (mp-153) | <1 0 1> | <1 0 1> | 298.6 |
GaP (mp-2490) | <1 1 0> | <0 0 1> | 332.1 |
InP (mp-20351) | <1 1 0> | <1 0 1> | 99.5 |
TbScO3 (mp-31119) | <1 1 0> | <0 1 1> | 188.7 |
BaTiO3 (mp-5986) | <0 0 1> | <1 1 1> | 240.0 |
BaTiO3 (mp-5986) | <1 1 0> | <0 0 1> | 332.1 |
BaTiO3 (mp-5986) | <1 1 1> | <0 0 1> | 265.7 |
NdGaO3 (mp-3196) | <0 0 1> | <1 0 0> | 148.3 |
MoSe2 (mp-1634) | <1 0 0> | <0 0 1> | 265.7 |
MoSe2 (mp-1634) | <1 1 0> | <0 0 1> | 265.7 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 265.7 |
Ga2O3 (mp-886) | <1 1 0> | <1 0 1> | 298.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 148.3 |
Au (mp-81) | <1 0 0> | <1 0 0> | 296.6 |
CdSe (mp-2691) | <1 0 0> | <1 0 0> | 74.2 |
C (mp-48) | <1 0 0> | <0 0 1> | 132.8 |
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 |
---|---|---|---|
NiMoO4 (mp-541511) | 0.3574 | 0.000 | 3 |
FeMoO4 (mp-566988) | 0.3754 | 0.007 | 3 |
CoMoO4 (mp-19644) | 0.3232 | 0.013 | 3 |
CoMoO4 (mp-561979) | 0.3062 | 0.013 | 3 |
FeMoO4 (mp-624662) | 0.2721 | 0.007 | 3 |
LaTiNO2 (mp-775918) | 0.6421 | 0.038 | 4 |
LaTiNO2 (mp-754453) | 0.7297 | 0.068 | 4 |
K5Ag(NO)2 (mp-643123) | 0.7020 | 0.663 | 4 |
LaTiNO2 (mp-776435) | 0.6562 | 0.044 | 4 |
MgPb2WO6 (mp-25799) | 0.7168 | 0.000 | 4 |
VO2 (mp-715517) | 0.0866 | 0.058 | 2 |
VO2 (mp-565409) | 0.5394 | 0.088 | 2 |
Nb2O5 (mp-556048) | 0.7218 | 0.007 | 2 |
VO2 (mp-25792) | 0.5328 | 0.088 | 2 |
CeSe2 (mp-1080306) | 0.4794 | 0.189 | 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-7.7245 eV |
Corrected Energy-420.1604 eV
-420.1604 eV = -370.7751 eV (uncorrected energy) - 26.9120 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)