Final Magnetic Moment1.001 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-2.362 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.123 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. |
Density4.13 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToVO2 |
Band Gap0.394 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 MauguinPnma [62] |
Hall-P 2ac 2n |
Point Groupmmm |
Crystal Systemorthorhombic |
Topological ClassificationSM*
|
SubclassificationES†
|
Crossing TypePlane
|
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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
SiC (mp-11714) | <1 1 0> | <0 0 1> | 0.006 | 162.3 |
DyScO3 (mp-31120) | <0 1 0> | <1 1 1> | 0.009 | 218.1 |
Al2O3 (mp-1143) | <1 0 1> | <0 0 1> | 0.009 | 132.8 |
TbScO3 (mp-31119) | <0 1 0> | <1 1 1> | 0.009 | 218.1 |
LiAlO2 (mp-3427) | <1 1 0> | <0 0 1> | 0.011 | 280.3 |
MoS2 (mp-1434) | <1 0 1> | <0 0 1> | 0.015 | 206.5 |
GaSe (mp-1943) | <1 0 1> | <0 0 1> | 0.015 | 206.5 |
LaF3 (mp-905) | <1 0 1> | <0 0 1> | 0.017 | 280.3 |
TiO2 (mp-390) | <0 0 1> | <1 0 1> | 0.033 | 186.7 |
WS2 (mp-224) | <0 0 1> | <1 0 1> | 0.033 | 186.7 |
MoS2 (mp-1434) | <0 0 1> | <1 0 1> | 0.034 | 186.7 |
BN (mp-984) | <1 0 1> | <0 0 1> | 0.037 | 162.3 |
LiNbO3 (mp-3731) | <1 0 1> | <0 0 1> | 0.041 | 309.8 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 0.041 | 140.0 |
GdScO3 (mp-5690) | <1 0 1> | <1 0 1> | 0.043 | 280.1 |
YAlO3 (mp-3792) | <0 1 1> | <0 1 1> | 0.044 | 95.4 |
NdGaO3 (mp-3196) | <1 1 1> | <0 0 1> | 0.045 | 206.5 |
TiO2 (mp-390) | <1 0 1> | <0 1 1> | 0.047 | 159.1 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.054 | 295.1 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.058 | 157.5 |
SrTiO3 (mp-4651) | <1 1 1> | <0 0 1> | 0.061 | 206.5 |
TbScO3 (mp-31119) | <1 0 1> | <1 0 1> | 0.064 | 280.1 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 0.066 | 280.3 |
Te2W (mp-22693) | <1 1 0> | <0 0 1> | 0.070 | 221.3 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.071 | 177.0 |
MoS2 (mp-1434) | <1 0 0> | <0 0 1> | 0.076 | 206.5 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 0.081 | 186.7 |
NdGaO3 (mp-3196) | <0 1 1> | <0 0 1> | 0.082 | 265.6 |
ZnO (mp-2133) | <1 1 0> | <1 1 0> | 0.083 | 210.0 |
Te2W (mp-22693) | <1 0 0> | <0 0 1> | 0.086 | 295.1 |
GaTe (mp-542812) | <0 1 0> | <0 1 1> | 0.091 | 190.9 |
YAlO3 (mp-3792) | <0 0 1> | <0 1 1> | 0.091 | 222.7 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 0> | 0.092 | 197.3 |
C (mp-48) | <1 1 0> | <0 0 1> | 0.092 | 236.0 |
BN (mp-984) | <1 1 0> | <0 0 1> | 0.093 | 236.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 0.100 | 324.6 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.102 | 157.5 |
Ga2O3 (mp-886) | <0 1 0> | <0 0 1> | 0.109 | 280.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.110 | 157.5 |
DyScO3 (mp-31120) | <1 0 1> | <1 0 1> | 0.120 | 280.1 |
SiC (mp-7631) | <1 0 1> | <0 1 1> | 0.122 | 95.4 |
MgF2 (mp-1249) | <1 1 1> | <1 1 0> | 0.123 | 210.0 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 0.129 | 162.3 |
SrTiO3 (mp-4651) | <1 0 1> | <0 0 1> | 0.129 | 265.6 |
CdWO4 (mp-19387) | <1 1 1> | <0 0 1> | 0.130 | 103.3 |
GdScO3 (mp-5690) | <0 1 0> | <1 1 1> | 0.130 | 218.1 |
SiC (mp-11714) | <1 0 1> | <0 0 1> | 0.135 | 191.8 |
Te2Mo (mp-602) | <1 1 1> | <0 1 0> | 0.139 | 281.9 |
Si (mp-149) | <1 1 1> | <0 1 0> | 0.140 | 310.1 |
MgF2 (mp-1249) | <1 1 0> | <0 0 1> | 0.141 | 103.3 |
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 |
---|---|---|---|
VOF (mp-764900) | 0.2700 | 0.002 | 3 |
VOF (mp-764830) | 0.2622 | 0.002 | 3 |
VOF (mp-765687) | 0.2657 | 0.002 | 3 |
Fe3OF5 (mp-762873) | 0.2628 | 0.442 | 3 |
AlW3O8 (mvc-702) | 0.2462 | 0.083 | 3 |
LiMn3(OF3)2 (mp-767084) | 0.2880 | 0.014 | 4 |
AlSb(WO4)2 (mvc-665) | 0.2714 | 0.181 | 4 |
AlV(WO4)2 (mvc-704) | 0.2739 | 0.014 | 4 |
AlRe(WO4)2 (mvc-735) | 0.2669 | 0.247 | 4 |
TaAl(WO4)2 (mvc-640) | 0.2319 | 0.088 | 4 |
CrO2 (mvc-12040) | 0.2693 | 0.121 | 2 |
WO2 (mvc-2118) | 0.2495 | 0.042 | 2 |
VO2 (mp-1094031) | 0.2893 | 0.018 | 2 |
MoO2 (mvc-13677) | 0.2811 | 0.078 | 2 |
VO2 (mp-1021522) | 0.3007 | 0.040 | 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-7.6590 eV |
Corrected Energy-104.2549 eV
-104.2549 eV = -91.9085 eV (uncorrected energy) - 6.7280 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)
|
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)