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-2.170 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom0.005 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. |
Density6.97 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWO3 |
Band Gap1.431 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 MauguinPnma [62] |
Hall-P 2ac 2n |
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] |
---|---|---|---|---|
SiC (mp-11714) | <1 1 0> | <0 1 0> | 0.016 | 163.1 |
SiC (mp-7631) | <1 1 0> | <0 1 0> | 0.021 | 81.5 |
TiO2 (mp-2657) | <1 0 0> | <1 1 1> | 0.023 | 194.6 |
CdSe (mp-2691) | <1 1 0> | <0 1 0> | 0.029 | 163.1 |
GaSb (mp-1156) | <1 1 0> | <0 1 0> | 0.031 | 163.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 0.032 | 231.9 |
SiC (mp-8062) | <1 1 0> | <0 1 0> | 0.035 | 81.5 |
ZnO (mp-2133) | <1 1 0> | <0 1 0> | 0.035 | 122.3 |
C (mp-48) | <0 0 1> | <0 1 1> | 0.036 | 100.0 |
C (mp-66) | <1 1 0> | <0 1 0> | 0.037 | 163.1 |
PbSe (mp-2201) | <1 1 0> | <0 1 0> | 0.037 | 163.1 |
TePb (mp-19717) | <1 1 0> | <0 1 0> | 0.037 | 122.3 |
LaAlO3 (mp-2920) | <1 1 0> | <0 1 0> | 0.040 | 122.3 |
SiC (mp-8062) | <1 1 1> | <0 1 1> | 0.041 | 100.0 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 0.042 | 260.9 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 0.042 | 145.0 |
TiO2 (mp-390) | <0 0 1> | <0 0 1> | 0.043 | 29.0 |
TePb (mp-19717) | <1 1 1> | <0 1 1> | 0.043 | 150.1 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 0.043 | 50.4 |
ZnTe (mp-2176) | <1 1 0> | <0 1 0> | 0.043 | 163.1 |
SiC (mp-7631) | <0 0 1> | <0 1 1> | 0.044 | 50.0 |
SiC (mp-11714) | <0 0 1> | <0 1 1> | 0.046 | 50.0 |
InAs (mp-20305) | <1 1 0> | <0 1 0> | 0.048 | 163.1 |
Fe3O4 (mp-19306) | <1 0 0> | <0 0 1> | 0.049 | 145.0 |
MgF2 (mp-1249) | <1 1 0> | <0 1 1> | 0.054 | 250.1 |
PbS (mp-21276) | <1 0 0> | <0 0 1> | 0.062 | 145.0 |
BaTiO3 (mp-5986) | <0 0 1> | <0 0 1> | 0.062 | 145.0 |
WSe2 (mp-1821) | <0 0 1> | <0 1 1> | 0.064 | 300.1 |
MoSe2 (mp-1634) | <0 0 1> | <0 1 1> | 0.065 | 300.1 |
NaCl (mp-22862) | <1 0 0> | <0 0 1> | 0.070 | 260.9 |
CdTe (mp-406) | <1 1 0> | <0 1 0> | 0.071 | 122.3 |
SiC (mp-11714) | <1 0 0> | <0 1 0> | 0.071 | 285.4 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 0.073 | 145.0 |
Te2Mo (mp-602) | <1 0 0> | <0 1 0> | 0.077 | 163.1 |
InSb (mp-20012) | <1 1 0> | <0 1 0> | 0.079 | 122.3 |
Mg (mp-153) | <1 0 1> | <0 1 0> | 0.079 | 285.4 |
LaAlO3 (mp-2920) | <0 0 1> | <0 1 1> | 0.081 | 50.0 |
C (mp-66) | <1 0 0> | <0 0 1> | 0.083 | 116.0 |
LaAlO3 (mp-2920) | <1 1 1> | <0 1 1> | 0.084 | 250.1 |
CdTe (mp-406) | <1 1 1> | <0 1 1> | 0.085 | 150.1 |
Te2Mo (mp-602) | <0 0 1> | <0 1 1> | 0.087 | 100.0 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 0.092 | 260.9 |
InSb (mp-20012) | <1 1 1> | <0 1 1> | 0.094 | 150.1 |
KP(HO2)2 (mp-23959) | <1 0 0> | <0 0 1> | 0.097 | 116.0 |
Ge3(BiO3)4 (mp-23560) | <1 1 0> | <0 1 0> | 0.098 | 163.1 |
LaAlO3 (mp-2920) | <1 0 1> | <0 1 1> | 0.101 | 150.1 |
Cu (mp-30) | <1 1 0> | <0 1 0> | 0.104 | 163.1 |
Al (mp-134) | <1 0 0> | <0 0 1> | 0.112 | 145.0 |
CdWO4 (mp-19387) | <1 1 0> | <1 1 1> | 0.119 | 324.3 |
ZnO (mp-2133) | <1 0 0> | <0 0 1> | 0.119 | 87.0 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
194 | -21 | 51 | 0 | 0 | 0 |
-21 | 264 | -98 | 0 | 0 | 0 |
51 | -98 | 158 | 0 | 0 | 0 |
0 | 0 | 0 | 67 | 0 | 0 |
0 | 0 | 0 | 0 | 194 | 0 |
0 | 0 | 0 | 0 | 0 | 57 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
5.6 | -0.3 | -2.0 | 0 | 0 | 0 |
-0.3 | 5.0 | 3.2 | 0 | 0 | 0 |
-2.0 | 3.2 | 9.0 | 0 | 0 | 0 |
0 | 0 | 0 | 15.0 | 0 | 0 |
0 | 0 | 0 | 0 | 5.2 | 0 |
0 | 0 | 0 | 0 | 0 | 17.5 |
Shear Modulus GV109 GPa |
Bulk Modulus KV53 GPa |
Shear Modulus GR80 GPa |
Bulk Modulus KR47 GPa |
Shear Modulus GVRH95 GPa |
Bulk Modulus KVRH50 GPa |
Elastic Anisotropy1.97 |
Poisson's Ratio-0.08 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
ReWO6 (mvc-5120) | 0.1355 | 0.033 | 3 |
MoWO6 (mvc-5033) | 0.1185 | 0.038 | 3 |
ZrCuF6 (mp-8096) | 0.1332 | 0.012 | 3 |
ZrCoF6 (mp-556456) | 0.1360 | 0.086 | 3 |
MoIrO6 (mvc-5828) | 0.1210 | 0.018 | 3 |
MoO3 (mvc-12752) | 0.1747 | 0.066 | 2 |
MnF3 (mp-617230) | 0.1254 | 0.204 | 2 |
WO3 (mp-771798) | 0.1421 | 0.005 | 2 |
AlF3 (mp-468) | 0.1273 | 0.000 | 2 |
ReO3 (mp-755021) | 0.2778 | 0.006 | 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-7.5057 eV |
Corrected Energy-145.9228 eV
-145.9228 eV = -120.0913 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)