Final Magnetic Moment0.000 μBCalculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit. |
Magnetic OrderingNM |
Formation Energy / Atom-2.173 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.002 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. |
Density6.64 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWO3 |
Band Gap1.309 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 MauguinCmcm [63] |
Hall-C 2c 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.
Download FEFF Input parameters.
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.018 | 30.2 |
TbScO3 (mp-31119) | <0 0 1> | <1 0 0> | 0.018 | 126.6 |
BN (mp-984) | <0 0 1> | <1 0 1> | 0.029 | 103.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.032 | 150.9 |
MoS2 (mp-1434) | <0 0 1> | <1 0 0> | 0.046 | 211.1 |
WS2 (mp-224) | <0 0 1> | <1 0 0> | 0.046 | 211.1 |
C (mp-48) | <0 0 1> | <0 0 1> | 0.049 | 211.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.051 | 90.6 |
C (mp-48) | <1 0 0> | <1 1 1> | 0.057 | 133.8 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 1> | 0.058 | 267.6 |
CaF2 (mp-2741) | <1 0 0> | <0 0 1> | 0.060 | 30.2 |
WS2 (mp-224) | <1 1 0> | <1 0 1> | 0.066 | 155.7 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 0.079 | 253.3 |
GdScO3 (mp-5690) | <0 0 1> | <1 0 0> | 0.080 | 126.6 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.084 | 30.2 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.092 | 30.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 0.098 | 126.6 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.099 | 42.2 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 0.101 | 271.7 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.104 | 42.2 |
Al (mp-134) | <1 1 0> | <1 0 0> | 0.104 | 253.3 |
CdS (mp-672) | <1 0 1> | <0 0 1> | 0.106 | 362.3 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 0.108 | 168.9 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 0.118 | 241.5 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.119 | 168.9 |
LiGaO2 (mp-5854) | <0 0 1> | <1 0 0> | 0.121 | 84.4 |
WSe2 (mp-1821) | <0 0 1> | <1 0 0> | 0.124 | 337.7 |
MoSe2 (mp-1634) | <0 0 1> | <1 0 0> | 0.125 | 337.7 |
GaTe (mp-542812) | <1 0 0> | <1 0 1> | 0.149 | 311.4 |
CdS (mp-672) | <1 0 0> | <1 0 1> | 0.152 | 259.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 0.152 | 150.9 |
SiC (mp-7631) | <1 0 1> | <1 1 0> | 0.157 | 238.8 |
ZnTe (mp-2176) | <1 0 0> | <0 0 1> | 0.180 | 150.9 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 0.188 | 311.4 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 0.190 | 155.7 |
Fe2O3 (mp-24972) | <0 0 1> | <1 0 0> | 0.191 | 295.5 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.212 | 295.5 |
Cu (mp-30) | <1 1 0> | <1 0 0> | 0.219 | 168.9 |
WS2 (mp-224) | <1 1 1> | <1 0 1> | 0.222 | 155.7 |
MoSe2 (mp-1634) | <1 0 0> | <1 0 0> | 0.224 | 253.3 |
Cu (mp-30) | <1 0 0> | <1 1 0> | 0.256 | 119.4 |
SiC (mp-8062) | <1 0 0> | <0 0 1> | 0.264 | 150.9 |
Mg (mp-153) | <0 0 1> | <1 0 1> | 0.268 | 51.9 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.274 | 253.3 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.282 | 271.7 |
ZrO2 (mp-2858) | <0 1 0> | <1 0 1> | 0.299 | 311.4 |
TiO2 (mp-2657) | <1 0 1> | <1 0 1> | 0.306 | 51.9 |
InSb (mp-20012) | <1 1 0> | <1 0 0> | 0.308 | 126.6 |
DyScO3 (mp-31120) | <0 1 0> | <1 0 1> | 0.318 | 259.5 |
Ga2O3 (mp-886) | <1 0 -1> | <0 0 1> | 0.319 | 150.9 |
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 |
---|---|---|---|
WO2F (mp-767155) | 0.2318 | 0.053 | 3 |
WO2F (mp-767101) | 0.2959 | 0.053 | 3 |
WO2F (mp-765195) | 0.2324 | 0.002 | 3 |
CaZrF6 (mp-1025456) | 0.3189 | 0.000 | 3 |
CaPbF6 (mp-20463) | 0.3138 | 0.000 | 3 |
CoAg3(CN)6 (mp-6573) | 0.5495 | 0.236 | 4 |
ErCo(CN)6 (mp-6185) | 0.6147 | 0.034 | 4 |
CdPd(CN)6 (mp-606650) | 0.5874 | 0.368 | 4 |
FeAg3(CN)6 (mp-568663) | 0.5670 | 0.307 | 4 |
WO3 (mp-715923) | 0.2335 | 0.002 | 2 |
WO3 (mp-565994) | 0.2180 | 0.001 | 2 |
WO3 (mp-510417) | 0.1626 | 0.001 | 2 |
WO3 (mp-19342) | 0.2310 | 0.000 | 2 |
WO3 (mp-566278) | 0.0560 | 0.000 | 2 |
Cs2LiCr(CN)6 (mp-540847) | 0.7276 | 0.182 | 5 |
Explore more synthesis descriptions for materials of composition WO3.
Text computed by synthesisproject.org.
Run TypeGGA+U |
Energy Cutoff520 eV |
# of K-pointsNone |
U ValuesW: 6.2 eV |
PseudopotentialsVASP PAW: W_pv O |
Final Energy/Atom-7.5086 eV |
Corrected Energy-72.9842 eV
-72.9842 eV = -60.0684 eV (uncorrected energy) - 8.7020 eV (MP Advanced Correction) - 4.2137 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)