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-2.175 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom< 0.001 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. |
Density6.74 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWO3 |
Band Gap1.339 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 MauguinP4/ncc [130] |
HallP 4ab 2n 1ab |
Point Group4/mmm |
Crystal Systemtetragonal |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
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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] |
---|---|---|---|---|
Al (mp-134) | <1 0 0> | <0 0 1> | 0.000 | 146.8 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.000 | 264.2 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.001 | 264.2 |
Cu (mp-30) | <1 0 0> | <0 0 1> | 0.001 | 117.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.004 | 146.8 |
CaF2 (mp-2741) | <1 1 1> | <1 0 0> | 0.004 | 211.4 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.008 | 264.2 |
BN (mp-984) | <1 1 1> | <1 0 0> | 0.010 | 169.1 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.016 | 146.8 |
GaP (mp-2490) | <1 1 1> | <1 0 0> | 0.017 | 211.4 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.028 | 264.2 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.033 | 264.2 |
YAlO3 (mp-3792) | <0 0 1> | <1 0 0> | 0.035 | 84.6 |
ZrO2 (mp-2858) | <1 1 0> | <0 0 1> | 0.038 | 323.0 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.041 | 146.8 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.044 | 29.4 |
NdGaO3 (mp-3196) | <0 1 0> | <1 0 0> | 0.053 | 42.3 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.059 | 146.8 |
BN (mp-984) | <0 0 1> | <1 0 1> | 0.063 | 103.0 |
LiNbO3 (mp-3731) | <0 0 1> | <1 0 1> | 0.064 | 308.9 |
Te2Mo (mp-602) | <0 0 1> | <1 0 1> | 0.065 | 154.4 |
TiO2 (mp-390) | <1 0 1> | <0 0 1> | 0.067 | 323.0 |
TePb (mp-19717) | <1 1 0> | <1 0 1> | 0.070 | 308.9 |
Mg (mp-153) | <1 0 1> | <0 0 1> | 0.077 | 323.0 |
SiC (mp-7631) | <1 0 1> | <0 0 1> | 0.079 | 234.9 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.083 | 146.8 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.083 | 29.4 |
BaTiO3 (mp-5986) | <1 0 1> | <1 0 0> | 0.087 | 253.7 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.088 | 29.4 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.094 | 264.2 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 0.096 | 266.5 |
LiTaO3 (mp-3666) | <0 0 1> | <1 0 1> | 0.107 | 308.9 |
Si (mp-149) | <1 1 0> | <1 0 0> | 0.109 | 42.3 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.110 | 117.4 |
C (mp-48) | <1 1 0> | <1 0 0> | 0.111 | 169.1 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 0.111 | 42.3 |
LiGaO2 (mp-5854) | <1 0 1> | <0 0 1> | 0.114 | 88.1 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 0.115 | 51.5 |
Te2Mo (mp-602) | <1 0 1> | <1 0 0> | 0.120 | 169.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 0.124 | 211.4 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.126 | 146.8 |
InSb (mp-20012) | <1 1 1> | <1 0 1> | 0.126 | 154.4 |
Cu (mp-30) | <1 1 1> | <1 0 0> | 0.129 | 338.3 |
MoSe2 (mp-1634) | <1 1 0> | <1 1 1> | 0.133 | 266.5 |
CdTe (mp-406) | <1 1 1> | <1 0 1> | 0.141 | 154.4 |
GaP (mp-2490) | <1 1 0> | <1 0 0> | 0.145 | 42.3 |
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 0.146 | 51.5 |
GaTe (mp-542812) | <1 0 0> | <1 0 1> | 0.150 | 308.9 |
BN (mp-984) | <1 1 0> | <1 0 0> | 0.154 | 169.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 0.156 | 234.9 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
125 | -11 | 29 | 0 | 0 | 0 |
-11 | 125 | 29 | 0 | 0 | 0 |
29 | 29 | 237 | 0 | 0 | 0 |
0 | 0 | 0 | 53 | 0 | 0 |
0 | 0 | 0 | 0 | 53 | 0 |
0 | 0 | 0 | 0 | 0 | 262 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
8.4 | 1.0 | -1.2 | 0.0 | 0 | 0 |
1.0 | 8.4 | -1.2 | 0.0 | 0 | 0 |
-1.2 | -1.2 | 4.5 | -0.0 | 0 | 0 |
0.0 | 0.0 | -0.0 | 18.9 | 0 | 0 |
0 | 0 | 0 | 0 | 18.9 | 0 |
0 | 0 | 0 | 0 | 0 | 3.8 |
Shear Modulus GV103 GPa |
Bulk Modulus KV65 GPa |
Shear Modulus GR70 GPa |
Bulk Modulus KR54 GPa |
Shear Modulus GVRH86 GPa |
Bulk Modulus KVRH59 GPa |
Elastic Anisotropy2.58 |
Poisson's Ratio0.01 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MoWO6 (mvc-5693) | 0.4159 | 0.021 | 3 |
Mo5(O4F)3 (mp-705844) | 0.4162 | 0.001 | 3 |
NbO2F (mp-752415) | 0.3913 | 0.062 | 3 |
WO2F (mp-767101) | 0.4047 | 0.053 | 3 |
WO2F (mp-765195) | 0.4150 | 0.002 | 3 |
CoAg3(CN)6 (mp-6573) | 0.6105 | 0.236 | 4 |
ErCo(CN)6 (mp-6185) | 0.6140 | 0.034 | 4 |
CdPd(CN)6 (mp-606650) | 0.6822 | 0.368 | 4 |
FeAg3(CN)6 (mp-568663) | 0.5761 | 0.307 | 4 |
WO3 (mp-619461) | 0.2362 | 0.001 | 2 |
WO3 (mp-565994) | 0.3731 | 0.001 | 2 |
WO3 (mp-510417) | 0.2924 | 0.001 | 2 |
WO3 (mp-19342) | 0.2369 | 0.000 | 2 |
WO3 (mp-19033) | 0.2538 | 0.001 | 2 |
Cs2LiCr(CN)6 (mp-540847) | 0.7183 | 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-7.5106 eV |
Corrected Energy-146.0012 eV
-146.0012 eV = -120.1697 eV (uncorrected energy) - 17.4040 eV (MP Advanced Correction) - 8.4275 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)