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-2.347 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.138 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. |
Density3.72 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVO2 |
Band Gap1.160 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 MauguinC2/m [12] |
Hall-C 2y |
Point Group2/m |
Crystal Systemmonoclinic |
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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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) | <1 0 0> | <0 0 1> | 215.7 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 -1> | 309.0 |
LaAlO3 (mp-2920) | <1 0 1> | <1 0 -1> | 309.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 107.9 |
AlN (mp-661) | <0 0 1> | <1 0 -1> | 145.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 15.4 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 107.9 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 168.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 231.2 |
CeO2 (mp-20194) | <1 1 0> | <1 0 -1> | 163.6 |
CeO2 (mp-20194) | <1 1 1> | <1 1 -1> | 211.5 |
GaAs (mp-2534) | <1 0 0> | <0 1 0> | 168.9 |
GaAs (mp-2534) | <1 1 0> | <0 1 0> | 48.3 |
GaAs (mp-2534) | <1 1 1> | <0 1 0> | 168.9 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 263.2 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 277.4 |
BaF2 (mp-1029) | <1 1 1> | <1 1 -1> | 211.5 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 143.2 |
GaN (mp-804) | <1 0 1> | <0 1 0> | 168.9 |
SiO2 (mp-6930) | <0 0 1> | <1 1 -1> | 90.6 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 138.7 |
SiO2 (mp-6930) | <1 1 0> | <1 1 1> | 138.9 |
KCl (mp-23193) | <1 0 0> | <1 0 -1> | 163.6 |
KCl (mp-23193) | <1 1 0> | <0 0 1> | 231.2 |
KCl (mp-23193) | <1 1 1> | <1 1 -1> | 211.5 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 154.1 |
GaN (mp-804) | <1 1 0> | <1 0 1> | 249.8 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 149.9 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 -1> | 218.1 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 174.9 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 0> | 217.2 |
DyScO3 (mp-31120) | <1 1 0> | <0 1 0> | 193.1 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 107.9 |
SiO2 (mp-6930) | <1 1 1> | <0 1 0> | 217.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 184.9 |
InAs (mp-20305) | <1 1 1> | <1 1 -1> | 211.5 |
ZnSe (mp-1190) | <1 0 0> | <0 1 0> | 168.9 |
ZnSe (mp-1190) | <1 1 1> | <0 1 0> | 168.9 |
DyScO3 (mp-31120) | <1 0 0> | <1 1 1> | 138.9 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 169.5 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 215.7 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 -1> | 145.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 114.5 |
KTaO3 (mp-3614) | <1 1 1> | <0 1 0> | 217.2 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 262.0 |
ZnSe (mp-1190) | <1 1 0> | <1 1 1> | 138.9 |
CdS (mp-672) | <0 0 1> | <1 0 -1> | 236.3 |
CdS (mp-672) | <1 0 0> | <1 1 1> | 173.7 |
CdS (mp-672) | <1 0 1> | <0 1 0> | 96.5 |
CdS (mp-672) | <1 1 0> | <0 1 1> | 143.2 |
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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Equation | E0 (eV) | V0 (Å3) | B | C | |||
---|---|---|---|---|---|---|---|
mie_gruneisen | -7.640 | 13.048 | 9.493 | 5.921 | |||
pack_evans_james | -7.640 | 13.048 | 1.052 | 3.309 | |||
vinet | -7.641 | 13.040 | 9.650 | 5.065 | |||
tait | -7.640 | 13.039 | 1.064 | 5.447 | |||
birch_euler | -7.640 | 13.046 | 1.189 | 0.317 | |||
pourier_tarantola | -7.642 | 13.037 | 0.182 | 2.370 | |||
birch_lagrange | -7.649 | 13.041 | 0.676 | 6.052 | |||
murnaghan | -7.638 | 13.061 | 1.028 | 3.177 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
TiMn2O6 (mp-775831) | 0.1892 | 0.085 | 3 |
Mn2FeO6 (mp-775033) | 0.1999 | 0.139 | 3 |
Mn2CrO6 (mp-775006) | 0.2066 | 0.085 | 3 |
Mn3VO8 (mp-771844) | 0.2075 | 0.133 | 3 |
CrSbO4 (mp-771809) | 0.1806 | 0.120 | 3 |
CaNiWO6 (mvc-14986) | 0.4988 | 0.303 | 4 |
Ti2Mn3Cr3O16 (mp-771540) | 0.5279 | 0.084 | 4 |
Mn3Cr3(WO8)2 (mp-778921) | 0.5026 | 0.103 | 4 |
LiV(OF)2 (mp-764229) | 0.5303 | 0.026 | 4 |
LiV3(OF3)2 (mp-766156) | 0.5346 | 0.082 | 4 |
VO2 (mp-634430) | 0.1293 | 0.378 | 2 |
FeO2 (mp-714904) | 0.1177 | 0.381 | 2 |
CrO2 (mp-714929) | 0.1515 | 0.185 | 2 |
VO2 (mp-714960) | 0.1014 | 0.158 | 2 |
VO2 (mvc-11624) | 0.1440 | 0.170 | 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-7.6441 eV |
Corrected Energy-26.0188 eV
-26.0188 eV = -22.9322 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)