Final Magnetic Moment1.021 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-2.218 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.267 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. |
Density3.48 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 MauguinP63/mmc [194] |
Hall-P 6c 2c |
Point Group6/mmm |
Crystal Systemhexagonal |
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.
Apply Gaussian smoothing:
Download spectra for every symmetrically equivalent absorption site in the structure.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 99.2 |
LaAlO3 (mp-2920) | <1 0 0> | <1 1 1> | 269.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 236.5 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 213.6 |
CeO2 (mp-20194) | <1 1 1> | <0 0 1> | 53.4 |
GaAs (mp-2534) | <1 0 0> | <1 1 0> | 266.8 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 99.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 145.0 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 122.1 |
AlN (mp-661) | <1 1 0> | <0 0 1> | 137.3 |
AlN (mp-661) | <1 1 1> | <1 0 1> | 222.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 267.0 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 328.1 |
BaF2 (mp-1029) | <1 1 1> | <0 0 1> | 68.7 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 236.5 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 244.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 175.5 |
BaF2 (mp-1029) | <1 1 0> | <0 0 1> | 274.7 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 122.1 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 145.0 |
GaN (mp-804) | <1 1 1> | <0 0 1> | 267.0 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 22.9 |
SiO2 (mp-6930) | <1 0 0> | <0 0 1> | 198.4 |
SiO2 (mp-6930) | <1 0 1> | <0 0 1> | 175.5 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 335.7 |
SiO2 (mp-6930) | <1 1 1> | <1 0 1> | 253.9 |
DyScO3 (mp-31120) | <0 0 1> | <0 0 1> | 221.3 |
DyScO3 (mp-31120) | <0 1 1> | <0 0 1> | 312.8 |
DyScO3 (mp-31120) | <1 0 0> | <0 0 1> | 305.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 1 0> | 266.8 |
KCl (mp-23193) | <1 0 0> | <0 0 1> | 206.0 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 277.3 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 68.7 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 335.7 |
InAs (mp-20305) | <1 1 0> | <0 0 1> | 274.7 |
InAs (mp-20305) | <1 1 1> | <0 0 1> | 68.7 |
ZnSe (mp-1190) | <1 0 0> | <1 1 0> | 266.8 |
ZnSe (mp-1190) | <1 1 1> | <1 0 0> | 215.7 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 213.6 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 160.2 |
KTaO3 (mp-3614) | <1 1 0> | <0 0 1> | 267.0 |
KTaO3 (mp-3614) | <1 1 1> | <0 0 1> | 190.7 |
CdS (mp-672) | <1 0 0> | <0 0 1> | 175.5 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 160.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 145.0 |
CdS (mp-672) | <1 1 0> | <0 0 1> | 351.0 |
CdS (mp-672) | <1 1 1> | <0 0 1> | 206.0 |
LiF (mp-1138) | <1 1 0> | <0 0 1> | 122.1 |
LiF (mp-1138) | <1 1 1> | <0 0 1> | 30.5 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 122.1 |
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.
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
Co2SbO6 (mp-859782) | 0.4611 | 0.093 | 3 |
CoSbO4 (mp-765886) | 0.4575 | 0.088 | 3 |
Fe(CoO3)2 (mp-765838) | 0.4760 | 0.104 | 3 |
CoTeO4 (mp-771855) | 0.4867 | 0.242 | 3 |
NiTeO4 (mp-774160) | 0.4871 | 0.099 | 3 |
CaNiWO6 (mvc-14986) | 0.5974 | 0.303 | 4 |
LiV2OF5 (mp-765048) | 0.5944 | 0.176 | 4 |
LiV(OF)2 (mp-764229) | 0.5489 | 0.026 | 4 |
LiV2OF5 (mp-765917) | 0.5686 | 0.211 | 4 |
LiTiMnF6 (mp-556715) | 0.5974 | 0.027 | 4 |
VO2 (mvc-13223) | 0.1596 | 0.165 | 2 |
MnO2 (mvc-11561) | 0.1557 | 0.015 | 2 |
FeO2 (mvc-11541) | 0.1512 | 0.563 | 2 |
NiO2 (mvc-6929) | 0.1498 | 0.165 | 2 |
CoO2 (mvc-11564) | 0.1736 | 0.007 | 2 |
Li4ZrNb(TeO6)2 (mp-756177) | 0.7189 | 0.058 | 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-7.5156 eV |
Corrected Energy-51.2670 eV
-51.2670 eV = -45.0938 eV (uncorrected energy) - 3.3640 eV (MP Advanced Correction) - 2.8092 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)