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. |
Density6.68 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWO3 |
Band Gap1.170 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 MauguinPmma [51] |
Hall-P 2a 2a |
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%)
substrate material | substrate orientation | film orientation | elastic energy [meV] | MCIA† [Å2] |
---|---|---|---|---|
KTaO3 (mp-3614) | <1 1 0> | <1 1 0> | 0.002 | 253.1 |
MoSe2 (mp-1634) | <1 1 0> | <0 1 1> | 0.004 | 266.6 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 0.007 | 29.8 |
ZrO2 (mp-2858) | <0 1 1> | <1 1 1> | 0.007 | 313.2 |
CeO2 (mp-20194) | <1 1 0> | <1 1 0> | 0.007 | 42.2 |
Si (mp-149) | <1 0 0> | <0 0 1> | 0.009 | 29.8 |
Si (mp-149) | <1 1 0> | <1 1 0> | 0.010 | 42.2 |
Al (mp-134) | <1 1 0> | <1 1 0> | 0.010 | 253.1 |
SiC (mp-7631) | <1 0 1> | <0 1 0> | 0.017 | 238.4 |
TiO2 (mp-2657) | <0 0 1> | <0 0 1> | 0.023 | 194.0 |
MgAl2O4 (mp-3536) | <1 0 0> | <1 1 1> | 0.028 | 134.2 |
TbScO3 (mp-31119) | <1 1 1> | <0 0 1> | 0.032 | 283.6 |
NdGaO3 (mp-3196) | <0 1 1> | <1 1 0> | 0.036 | 210.9 |
BN (mp-984) | <1 1 0> | <1 1 0> | 0.039 | 168.7 |
LiF (mp-1138) | <1 0 0> | <1 1 1> | 0.040 | 134.2 |
DyScO3 (mp-31120) | <1 1 1> | <0 0 1> | 0.040 | 283.6 |
TbScO3 (mp-31119) | <0 0 1> | <1 1 0> | 0.051 | 126.5 |
TbScO3 (mp-31119) | <1 0 1> | <0 0 1> | 0.052 | 223.9 |
GdScO3 (mp-5690) | <1 0 1> | <0 0 1> | 0.073 | 223.9 |
TiO2 (mp-2657) | <1 1 0> | <0 1 1> | 0.092 | 233.3 |
Ge (mp-32) | <1 0 0> | <1 1 1> | 0.112 | 134.2 |
MoSe2 (mp-1634) | <1 1 1> | <0 1 1> | 0.117 | 266.6 |
DyScO3 (mp-31120) | <1 0 1> | <0 0 1> | 0.128 | 223.9 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 0.132 | 164.2 |
DyScO3 (mp-31120) | <0 0 1> | <1 1 0> | 0.142 | 126.5 |
GdScO3 (mp-5690) | <0 0 1> | <1 1 0> | 0.144 | 126.5 |
TeO2 (mp-2125) | <1 0 1> | <0 0 1> | 0.153 | 313.4 |
BaTiO3 (mp-5986) | <1 0 1> | <0 0 1> | 0.158 | 253.7 |
LaF3 (mp-905) | <1 0 0> | <1 1 1> | 0.159 | 268.5 |
GdScO3 (mp-5690) | <1 1 1> | <0 0 1> | 0.172 | 283.6 |
Si (mp-149) | <1 1 1> | <0 1 0> | 0.181 | 208.6 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 1 0> | 0.184 | 119.2 |
GaP (mp-2490) | <1 1 1> | <0 1 0> | 0.186 | 208.6 |
TiO2 (mp-390) | <1 1 1> | <0 0 1> | 0.189 | 164.2 |
CeO2 (mp-20194) | <1 1 1> | <0 1 0> | 0.190 | 208.6 |
Cu (mp-30) | <1 0 0> | <0 1 0> | 0.204 | 119.2 |
TiO2 (mp-2657) | <1 0 1> | <1 1 0> | 0.220 | 126.5 |
GaAs (mp-2534) | <1 0 0> | <1 1 1> | 0.227 | 134.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 0> | 0.249 | 84.4 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 0.256 | 328.3 |
YAlO3 (mp-3792) | <1 0 1> | <0 0 1> | 0.266 | 149.2 |
CaF2 (mp-2741) | <1 1 1> | <0 1 0> | 0.268 | 208.6 |
LiGaO2 (mp-5854) | <0 1 0> | <0 1 0> | 0.278 | 298.0 |
NdGaO3 (mp-3196) | <0 1 0> | <1 1 0> | 0.286 | 42.2 |
InSb (mp-20012) | <1 1 0> | <1 1 0> | 0.299 | 126.5 |
C (mp-48) | <1 0 0> | <0 1 1> | 0.303 | 133.3 |
GaP (mp-2490) | <1 0 0> | <0 0 1> | 0.306 | 29.8 |
GaP (mp-2490) | <1 1 0> | <1 1 0> | 0.316 | 42.2 |
ZnSe (mp-1190) | <1 0 0> | <1 1 1> | 0.319 | 134.2 |
MoSe2 (mp-1634) | <1 0 0> | <1 1 0> | 0.329 | 253.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
287 | 113 | 84 | 0 | 0 | 0 |
113 | 541 | 31 | 0 | 0 | 0 |
84 | 31 | 566 | 0 | 0 | 0 |
0 | 0 | 0 | 68 | 0 | 0 |
0 | 0 | 0 | 0 | 61 | 0 |
0 | 0 | 0 | 0 | 0 | 65 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
4.0 | -0.8 | -0.5 | 0.0 | 0 | 0 |
-0.8 | 2.0 | 0.0 | -0.0 | 0 | 0 |
-0.5 | 0.0 | 1.8 | -0.0 | 0 | 0 |
0.0 | -0.0 | -0.0 | 14.6 | 0 | 0 |
0 | 0 | 0 | 0 | 16.3 | 0 |
0 | 0 | 0 | 0 | 0 | 15.4 |
Shear Modulus GV117 GPa |
Bulk Modulus KV205 GPa |
Shear Modulus GR85 GPa |
Bulk Modulus KR194 GPa |
Shear Modulus GVRH101 GPa |
Bulk Modulus KVRH199 GPa |
Elastic Anisotropy1.89 |
Poisson's Ratio0.28 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ReWO6 (mvc-5744) | 0.1465 | 0.022 | 3 |
TiOF2 (mp-37473) | 0.1710 | 0.079 | 3 |
TeWO6 (mvc-5676) | 0.1599 | 0.059 | 3 |
ZrCrF6 (mp-555506) | 0.1808 | 0.053 | 3 |
ZrCrF6 (mp-608307) | 0.1807 | 0.053 | 3 |
CoAg3(CN)6 (mp-6573) | 0.5913 | 0.236 | 4 |
ErCo(CN)6 (mp-6185) | 0.6636 | 0.034 | 4 |
CdPd(CN)6 (mp-606650) | 0.5736 | 0.368 | 4 |
FeAg3(CN)6 (mp-568663) | 0.6004 | 0.307 | 4 |
CoF3 (mp-559435) | 0.1670 | 0.005 | 2 |
FeF3 (mp-558852) | 0.1560 | 0.011 | 2 |
CoF3 (mp-603815) | 0.1692 | 0.005 | 2 |
AlF3 (mp-8039) | 0.1737 | 0.001 | 2 |
FeF3 (mp-603849) | 0.1597 | 0.011 | 2 |
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-7.5088 eV |
Corrected Energy-72.9860 eV
-72.9860 eV = -60.0702 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)