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-2.187 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.298 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. |
Density3.81 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVO2 |
Band Gap0.097 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 MauguinR3m [160] |
HallR 3 2" |
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.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 1 0> | <0 0 1> | 242.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 212.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 121.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 273.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 212.4 |
GaAs (mp-2534) | <1 0 0> | <1 0 0> | 169.4 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 169.4 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 91.0 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 333.8 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 212.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 273.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 333.8 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 333.8 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 254.1 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 242.8 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 169.4 |
InAs (mp-20305) | <1 1 1> | <1 0 1> | 269.9 |
ZnSe (mp-1190) | <1 0 0> | <1 0 0> | 169.4 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 212.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 242.8 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 364.2 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 151.7 |
ZnSe (mp-1190) | <1 1 0> | <0 0 1> | 242.8 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 212.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 212.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 121.4 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 121.4 |
Te2Mo (mp-602) | <1 0 1> | <1 0 1> | 269.9 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 333.8 |
Ag (mp-124) | <1 1 1> | <0 0 1> | 30.3 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 121.4 |
GaSe (mp-1943) | <0 0 1> | <0 0 1> | 91.0 |
BN (mp-984) | <0 0 1> | <0 0 1> | 212.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 212.4 |
BN (mp-984) | <1 1 0> | <1 0 1> | 269.9 |
BN (mp-984) | <1 1 1> | <1 0 1> | 269.9 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 91.0 |
LiNbO3 (mp-3731) | <1 0 0> | <1 1 0> | 146.7 |
LiNbO3 (mp-3731) | <1 1 0> | <1 0 0> | 254.1 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 273.1 |
Al (mp-134) | <1 1 1> | <0 0 1> | 364.2 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 273.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 364.2 |
Al (mp-134) | <1 0 0> | <0 0 1> | 242.8 |
TeO2 (mp-2125) | <0 0 1> | <0 0 1> | 303.5 |
LiTaO3 (mp-3666) | <1 0 0> | <1 1 0> | 146.7 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 273.1 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 242.8 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 121.4 |
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 |
---|---|---|---|
FeCo3O8 (mp-771554) | 0.3688 | 0.119 | 3 |
Li6Mn17O40 (mp-763817) | 0.5210 | 0.077 | 3 |
Mn6Zn3O16 (mp-774014) | 0.5139 | 0.355 | 3 |
LiMo3O8 (mp-25584) | 0.4379 | 0.213 | 3 |
MgMo3O8 (mvc-13535) | 0.4130 | 0.270 | 3 |
CrO2 (mvc-14589) | 0.1307 | 0.191 | 2 |
NiO2 (mvc-13696) | 0.3218 | 0.461 | 2 |
CoO2 (mp-770908) | 0.2849 | 0.276 | 2 |
FeO2 (mvc-12125) | 0.3573 | 0.828 | 2 |
TiO2 (mvc-11115) | 0.2057 | 0.181 | 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-7.4846 eV |
Corrected Energy-102.1619 eV
-102.1619 eV = -89.8156 eV (uncorrected energy) - 6.7280 eV (MP Advanced Correction) - 5.6183 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)