material

VO2
ID:

mvc-6918
DOI:

10.17188/1322377

Material Details

Final Magnetic Moment
4.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
FM
Formation Energy / Atom
-2.386 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.099 eV

The 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.

Density
3.80 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
VO2
Band Gap
0.816 eV

In 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.

Space Group

Hermann Mauguin
Imma [74]
Hall
-I 2b 2
Point Group
mmm
Crystal System
orthorhombic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
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
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

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.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
NaSiSbO5 (mp-14730) 0.4406 0.025 4
KGeSbO5 (mp-14352) 0.4975 0.000 4
LiFe2(PO4)3 (mp-699352) 0.4753 0.101 4
LiNi(PO3)3 (mp-32380) 0.4961 0.000 4
LiNi2(PO4)3 (mp-32397) 0.4851 0.137 4
MoO2 (mvc-6944) 0.3366 0.289 2
NiO2 (mvc-6939) 0.3425 0.446 2
VO2 (mvc-6918) 0.0865 0.099 2
FeO2 (mvc-11999) 0.3220 0.346 2
CrO2 (mvc-11581) 0.1431 0.163 2
VInO4 (mp-25113) 0.3681 0.000 3
ZnSeO4 (mp-754358) 0.3699 0.006 3
VFeO4 (mp-850978) 0.0816 0.071 3
VCrO4 (mp-763634) 0.1735 0.061 3
VCoO4 (mp-769665) 0.2121 0.114 3
K2CoP2WO10 (mp-645301) 0.5375 0.000 5
KCrPO4F (mp-19498) 0.5708 0.000 5
K2Mn2P2O7F2 (mp-566013) 0.5881 0.000 5
LiMnPO4F (mp-762774) 0.5411 0.054 5
Li2Mn2P2O7F2 (mp-770546) 0.5769 0.098 5
NaLi3Ti2Fe2(PO4)6 (mp-850140) 0.7219 0.011 6
Na2Gd2MgSi4(O6F)2 (mp-557538) 0.6746 0.000 6
LiVCrP2(O4F)2 (mp-767223) 0.7383 0.008 6
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1002/chem.201504259
The water content in the reaction solution of water/methanol mixture is essential in the formation of VO2 hollow spheres. An FESEM image of the products with different water contents (water+methanol t [...]
10.1016/j.actamat.2011.06.047
Vanadium dioxide films were deposited by a pulsed laser deposition system using a KrF Excimer laser of 248nm (=25ns). The energy density and repetition rate were kept at 34Jcm2 and 10Hz, res [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition VO2.

Text computed by synthesisproject.org.

Calculation Summary

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
V: 3.25 eV
Pseudopotentials
VASP PAW: V_pv O
Final Energy/Atom
-7.6760 eV
Corrected Energy
-104.4587 eV
-104.4587 eV = -92.1124 eV (uncorrected energy) - 6.7280 eV (MP Advanced Correction) - 5.6183 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations

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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)