Final Magnetic Moment0.998 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-2.219 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.265 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. |
Density2.56 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVO2 |
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 MauguinR3m [166] |
Hall-R 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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 100.8 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 124.1 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 54.3 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 217.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 100.8 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 147.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 248.2 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 248.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 279.2 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 69.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 271.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 209.4 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 147.4 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 147.4 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 201.7 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 263.7 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 162.9 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 54.3 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 341.3 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 147.4 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 341.3 |
SiO2 (mp-6930) | <1 1 1> | <1 0 0> | 311.0 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 170.6 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 248.2 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 248.2 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 209.4 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 279.2 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 69.8 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 224.9 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 217.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 318.0 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 310.3 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 341.3 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 162.9 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 54.3 |
DyScO3 (mp-31120) | <1 1 0> | <0 0 1> | 325.8 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 279.2 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 69.8 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 162.9 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 155.1 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 193.9 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 193.9 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 193.9 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 162.9 |
CdS (mp-672) | <1 1 0> | <1 0 0> | 311.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 209.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 209.4 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 310.3 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 193.9 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 279.2 |
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 |
---|---|---|---|
TiMn2O6 (mp-775831) | 0.2946 | 0.085 | 3 |
Mn3VO8 (mp-771844) | 0.2931 | 0.113 | 3 |
MnCo3O8 (mp-773602) | 0.2962 | 0.021 | 3 |
FeCo3O8 (mp-765922) | 0.2843 | 0.144 | 3 |
TiMn3O8 (mp-771787) | 0.2952 | 0.075 | 3 |
LiFe5(OF2)4 (mp-782691) | 0.5881 | 0.081 | 4 |
Ti2Mn3Cr3O16 (mp-771540) | 0.5947 | 0.084 | 4 |
Mn3Cr3(WO8)2 (mp-778921) | 0.5689 | 0.103 | 4 |
LiV3(OF3)2 (mp-766156) | 0.5758 | 0.082 | 4 |
Mn3Cr3(TeO8)2 (mp-772458) | 0.5741 | 0.082 | 4 |
CrO2 (mvc-11544) | 0.0634 | 0.224 | 2 |
FeO2 (mvc-14925) | 0.1098 | 0.307 | 2 |
TiO2 (mvc-11600) | 0.0476 | 0.152 | 2 |
CoO2 (mvc-13108) | 0.1592 | 0.006 | 2 |
MnO2 (mvc-12823) | 0.1027 | 0.014 | 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-7.5168 eV |
Corrected Energy-25.6370 eV
-25.6370 eV = -22.5505 eV (uncorrected energy) - 1.6820 eV (MP Advanced Correction) - 1.4046 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)