material
WO3
ID:
mvc-13988
DOI:
10.17188/1319012
Final Magnetic Moment0.138 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingFerri |
Formation Energy / Atom-0.970 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.214 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. |
Density6.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWO3 |
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 MauguinP63cm [185] |
HallP 6c 2 |
Point Group6mm |
Crystal Systemhexagonal |
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
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Download FEFF Input parameters.
Substrates
Reference for minimal coincident interface area (MCIA) and elastic energy:substrate orientation:
| substrate material | substrate orientation | film orientation | MCIA† [Å2] |
|---|---|---|---|
| AlN (mp-661) | <1 1 0> | <0 0 1> | 162.3 |
| LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 97.4 |
| LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 227.2 |
| AlN (mp-661) | <0 0 1> | <0 0 1> | 227.2 |
| AlN (mp-661) | <1 0 0> | <0 0 1> | 292.1 |
| AlN (mp-661) | <1 0 1> | <0 0 1> | 357.0 |
| AlN (mp-661) | <1 1 1> | <0 0 1> | 227.2 |
| GaAs (mp-2534) | <1 1 1> | <0 0 1> | 227.2 |
| BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.7 |
| BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 276.2 |
| GaN (mp-804) | <1 0 1> | <0 0 1> | 129.8 |
| GaN (mp-804) | <1 1 1> | <1 0 1> | 152.6 |
| KCl (mp-23193) | <1 1 1> | <0 0 1> | 292.1 |
| GaN (mp-804) | <0 0 1> | <0 0 1> | 227.2 |
| GaN (mp-804) | <1 1 0> | <0 0 1> | 292.1 |
| SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 292.1 |
| SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 259.7 |
| DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 276.2 |
| InAs (mp-20305) | <1 0 0> | <0 0 1> | 194.7 |
| ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 227.2 |
| KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 276.2 |
| CdS (mp-672) | <0 0 1> | <0 0 1> | 292.1 |
| Te2W (mp-22693) | <0 0 1> | <0 0 1> | 357.0 |
| TePb (mp-19717) | <1 1 1> | <0 0 1> | 227.2 |
| Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 32.5 |
| Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 162.3 |
| Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 97.4 |
| BN (mp-984) | <1 0 0> | <0 0 1> | 357.0 |
| BN (mp-984) | <1 0 1> | <0 0 1> | 227.2 |
| LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 97.4 |
| Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 276.2 |
| Ag (mp-124) | <1 0 0> | <0 0 1> | 259.7 |
| Ag (mp-124) | <1 1 0> | <1 0 0> | 276.2 |
| Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 227.2 |
| LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 292.1 |
| Al (mp-134) | <1 0 0> | <1 0 0> | 276.2 |
| Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 292.1 |
| CdTe (mp-406) | <1 1 1> | <0 0 1> | 227.2 |
| SiC (mp-7631) | <0 0 1> | <0 0 1> | 32.5 |
| SiC (mp-7631) | <1 1 0> | <0 0 1> | 162.3 |
| TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 227.2 |
| LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 97.4 |
| LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 292.1 |
| Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 129.8 |
| C (mp-66) | <1 0 0> | <0 0 1> | 259.7 |
| C (mp-66) | <1 1 0> | <1 0 0> | 276.2 |
| C (mp-66) | <1 1 1> | <0 0 1> | 292.1 |
| Mg (mp-153) | <1 0 0> | <0 0 1> | 324.6 |
| MgO (mp-1265) | <1 0 0> | <0 0 1> | 162.3 |
| MgO (mp-1265) | <1 1 0> | <0 0 1> | 129.8 |
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.
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Similar Structures
Explanation of dissimilarity measure:
Documentation.
Synthesis Descriptions
Explore more synthesis descriptions for materials of composition WO3.
Text computed by synthesisproject.org.
Calculation Summary
Structure Optimization
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: W_pv O |
Final Energy/Atom-6.2968 eV |
Corrected Energy-189.8708 eV
-189.8708 eV = -151.1235 eV (uncorrected energy) - 26.1060 eV (MP Advanced Correction) - 12.6412 eV (MP Anion Correction)
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Detailed input parameters and outputs for all calculations
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)