Final Magnetic Moment0.139 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFiM |
Formation Energy / Atom-2.231 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.254 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. |
Density3.75 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 MauguinP1 [1] |
HallP 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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Download spectra for every symmetrically equivalent absorption site in the structure.
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substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 337.4 |
GaAs (mp-2534) | <1 1 0> | <0 1 1> | 239.9 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 368.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 153.4 |
GaN (mp-804) | <1 0 1> | <1 -1 1> | 246.7 |
SiO2 (mp-6930) | <1 0 0> | <1 0 1> | 247.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 184.0 |
ZnSe (mp-1190) | <1 1 0> | <0 1 1> | 239.9 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 337.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 245.4 |
LiF (mp-1138) | <1 1 0> | <0 1 1> | 120.0 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 337.4 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 337.4 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 214.7 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 214.7 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 276.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 337.4 |
Te2Mo (mp-602) | <1 0 0> | <0 0 1> | 276.1 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 337.4 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 276.1 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 120.0 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 276.1 |
DyScO3 (mp-31120) | <1 0 0> | <1 0 0> | 229.2 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 0> | 114.6 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 276.1 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 337.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 245.4 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 306.7 |
BN (mp-984) | <0 0 1> | <0 0 1> | 276.1 |
BN (mp-984) | <1 0 0> | <0 0 1> | 153.4 |
BN (mp-984) | <1 0 1> | <0 0 1> | 276.1 |
BN (mp-984) | <1 1 1> | <0 0 1> | 245.4 |
LiF (mp-1138) | <1 1 1> | <1 0 0> | 114.6 |
Te2W (mp-22693) | <0 1 0> | <0 0 1> | 276.1 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 153.4 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 276.1 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 92.0 |
MoS2 (mp-1434) | <0 0 1> | <0 0 1> | 368.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 245.4 |
Al (mp-134) | <1 1 0> | <0 0 1> | 306.7 |
Al (mp-134) | <1 1 1> | <0 1 -1> | 114.6 |
LiGaO2 (mp-5854) | <0 0 1> | <0 0 1> | 214.7 |
LiGaO2 (mp-5854) | <0 1 1> | <0 0 1> | 337.4 |
LiGaO2 (mp-5854) | <1 1 0> | <0 0 1> | 337.4 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 0> | 226.5 |
Mg (mp-153) | <0 0 1> | <0 0 1> | 368.1 |
Mg (mp-153) | <1 0 1> | <1 -1 1> | 246.7 |
Mg (mp-153) | <1 1 0> | <0 0 1> | 306.7 |
TeO2 (mp-2125) | <0 0 1> | <0 1 0> | 226.5 |
TeO2 (mp-2125) | <1 0 1> | <0 1 1> | 239.9 |
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 |
---|---|---|---|
Li2VF6 (mp-767692) | 0.5984 | 0.068 | 3 |
V3CoO8 (mp-861494) | 0.5870 | 0.177 | 3 |
Ti12Fe5O32 (mp-773987) | 0.5808 | 0.108 | 3 |
MgMo3O8 (mvc-13535) | 0.5460 | 0.270 | 3 |
V3CoO8 (mp-868771) | 0.5870 | 0.177 | 3 |
Li2V4P4O15 (mp-765082) | 0.6046 | 0.061 | 4 |
Al2Si2Pb2O9 (mp-561246) | 0.6662 | 0.014 | 4 |
LiMnPO5 (mp-761606) | 0.5415 | 0.128 | 4 |
KNi3As3O11 (mp-565287) | 0.6112 | 0.000 | 4 |
TaAl(WO4)2 (mvc-781) | 0.5074 | 0.297 | 4 |
MoO2 (mvc-6377) | 0.3842 | 0.295 | 2 |
FeO2 (mvc-13181) | 0.4679 | 0.757 | 2 |
FeO2 (mvc-12063) | 0.4417 | 0.842 | 2 |
CrO2 (mvc-5295) | 0.2706 | 0.200 | 2 |
TiO2 (mvc-4715) | 0.3568 | 0.179 | 2 |
Li2V3P4(HO4)4 (mp-850076) | 0.6190 | 0.033 | 5 |
K2Co3P4(HO4)4 (mp-746692) | 0.6553 | 0.188 | 5 |
Li2Mn3P4(HO4)4 (mp-778628) | 0.6330 | 0.325 | 5 |
Li2Fe3P4(HO4)4 (mp-850031) | 0.6275 | 0.180 | 5 |
Li3Cr4P2O8F9 (mp-762697) | 0.7029 | 0.193 | 5 |
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-7.5279 eV |
Corrected Energy-410.7242 eV
-410.7242 eV = -361.3390 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)