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-2.390 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.095 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. |
Density3.89 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 MauguinImma [74] |
Hall-I 2b 2 |
Point Groupmmm |
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%)
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 | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
BN (mp-984) | <0 0 1> | <1 0 1> | 0.014 | 246.7 |
SrTiO3 (mp-4651) | <0 0 1> | <1 0 0> | 0.016 | 247.5 |
BaF2 (mp-1029) | <1 0 0> | <1 0 0> | 0.026 | 198.0 |
SrTiO3 (mp-4651) | <1 1 1> | <0 1 0> | 0.037 | 138.7 |
C (mp-66) | <1 1 1> | <0 1 1> | 0.043 | 177.3 |
Ag (mp-124) | <1 1 0> | <0 0 1> | 0.047 | 73.6 |
CaCO3 (mp-3953) | <0 0 1> | <0 1 1> | 0.047 | 177.3 |
Au (mp-81) | <1 1 0> | <0 0 1> | 0.059 | 73.6 |
Ag (mp-124) | <1 0 0> | <0 1 0> | 0.066 | 138.7 |
Ni (mp-23) | <1 0 0> | <0 1 0> | 0.067 | 184.9 |
CsI (mp-614603) | <1 0 0> | <0 1 0> | 0.068 | 184.9 |
Au (mp-81) | <1 0 0> | <0 1 0> | 0.077 | 138.7 |
SiC (mp-8062) | <1 0 0> | <0 1 0> | 0.081 | 231.2 |
PbSe (mp-2201) | <1 1 0> | <0 0 1> | 0.087 | 110.4 |
LiAlO2 (mp-3427) | <1 0 0> | <1 0 0> | 0.091 | 99.0 |
Cu (mp-30) | <1 1 0> | <0 1 1> | 0.110 | 295.5 |
AlN (mp-661) | <0 0 1> | <1 0 0> | 0.122 | 297.0 |
GaSb (mp-1156) | <1 1 0> | <0 0 1> | 0.129 | 110.4 |
Ga2O3 (mp-886) | <1 1 0> | <0 1 1> | 0.130 | 295.5 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 0.132 | 110.4 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 0.138 | 331.2 |
BaTiO3 (mp-5986) | <1 1 0> | <1 1 1> | 0.147 | 308.3 |
TiO2 (mp-390) | <1 0 0> | <1 0 1> | 0.163 | 185.0 |
CdSe (mp-2691) | <1 1 0> | <0 0 1> | 0.173 | 110.4 |
BaTiO3 (mp-5986) | <1 1 1> | <1 1 1> | 0.180 | 231.3 |
GaTe (mp-542812) | <1 0 1> | <0 0 1> | 0.183 | 294.4 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 0.189 | 331.2 |
NdGaO3 (mp-3196) | <1 1 1> | <0 1 0> | 0.192 | 138.7 |
Te2W (mp-22693) | <1 0 1> | <1 0 0> | 0.207 | 99.0 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 0.209 | 110.4 |
NdGaO3 (mp-3196) | <1 1 0> | <0 1 0> | 0.211 | 184.9 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 0> | 0.217 | 277.4 |
CdS (mp-672) | <1 0 1> | <1 1 1> | 0.229 | 231.3 |
ZnO (mp-2133) | <1 1 1> | <0 0 1> | 0.235 | 220.8 |
SrTiO3 (mp-4651) | <1 1 0> | <0 1 0> | 0.240 | 184.9 |
TiO2 (mp-390) | <0 0 1> | <1 1 1> | 0.241 | 231.3 |
Ag (mp-124) | <1 1 1> | <0 1 1> | 0.257 | 59.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.260 | 257.6 |
AlN (mp-661) | <1 1 1> | <0 1 0> | 0.270 | 231.2 |
C (mp-48) | <1 1 0> | <1 1 0> | 0.276 | 67.7 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 1> | 0.280 | 118.2 |
SiO2 (mp-6930) | <0 0 1> | <0 1 1> | 0.286 | 177.3 |
TiO2 (mp-2657) | <1 1 0> | <0 1 0> | 0.319 | 231.2 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.326 | 110.4 |
CaF2 (mp-2741) | <1 0 0> | <1 0 0> | 0.337 | 247.5 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.345 | 184.0 |
MoSe2 (mp-1634) | <1 0 1> | <1 0 1> | 0.345 | 308.4 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 1> | 0.354 | 308.4 |
SiC (mp-8062) | <1 1 0> | <0 0 1> | 0.365 | 110.4 |
YVO4 (mp-19133) | <1 0 0> | <0 0 1> | 0.400 | 184.0 |
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 |
---|---|---|---|
NaSiSbO5 (mp-14730) | 0.4406 | 0.024 | 4 |
KGeSbO5 (mp-14352) | 0.4975 | 0.000 | 4 |
LiFe2(PO4)3 (mp-699352) | 0.4753 | 0.375 | 4 |
LiNi(PO3)3 (mp-32380) | 0.4961 | 0.000 | 4 |
LiNi2(PO4)3 (mp-32397) | 0.4851 | 0.238 | 4 |
MoO2 (mvc-6944) | 0.3366 | 0.387 | 2 |
NiO2 (mvc-6939) | 0.3425 | 0.591 | 2 |
VO2 (mvc-6918) | 0.0865 | 0.095 | 2 |
FeO2 (mvc-11999) | 0.3220 | 0.720 | 2 |
CrO2 (mvc-11581) | 0.1431 | 0.351 | 2 |
VInO4 (mp-25113) | 0.3681 | 0.000 | 3 |
ZnSeO4 (mp-754358) | 0.3699 | 0.006 | 3 |
VFeO4 (mp-850978) | 0.0816 | 0.078 | 3 |
VCrO4 (mp-763634) | 0.1735 | 0.065 | 3 |
VCoO4 (mp-769665) | 0.2121 | 0.104 | 3 |
K2CoP2WO10 (mp-645301) | 0.5375 | 0.062 | 5 |
KCrPO4F (mp-19498) | 0.5708 | 0.000 | 5 |
K2Mn2P2O7F2 (mp-566013) | 0.5881 | 0.000 | 5 |
LiMnPO4F (mp-762774) | 0.5411 | 0.324 | 5 |
Li2Mn2P2O7F2 (mp-770546) | 0.5769 | 0.095 | 5 |
NaLi3Ti2Fe2(PO4)6 (mp-850140) | 0.7219 | 0.114 | 6 |
Na2Gd2MgSi4(O6F)2 (mp-557538) | 0.6746 | 0.000 | 6 |
LiVCrP2(O4F)2 (mp-767223) | 0.7383 | 0.108 | 6 |
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-7.6876 eV |
Corrected Energy-104.5979 eV
-104.5979 eV = -92.2516 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)