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-2.174 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. |
Density6.65 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWO3 |
Band Gap1.311 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 MauguinPbcm [57] |
Hall-P 2c 2b |
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.
Apply Gaussian smoothing:
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] |
---|---|---|---|---|
LiGaO2 (mp-5854) | <1 0 0> | <0 1 1> | 0.007 | 212.1 |
Al (mp-134) | <1 1 0> | <0 1 1> | 0.020 | 254.5 |
BN (mp-984) | <1 1 1> | <0 1 1> | 0.027 | 169.6 |
SiO2 (mp-6930) | <1 1 0> | <1 0 1> | 0.041 | 333.3 |
BN (mp-984) | <1 1 0> | <1 0 1> | 0.043 | 66.7 |
KTaO3 (mp-3614) | <1 1 0> | <0 1 1> | 0.052 | 254.5 |
MoSe2 (mp-1634) | <1 1 0> | <1 0 1> | 0.055 | 266.6 |
CeO2 (mp-20194) | <1 0 0> | <1 0 0> | 0.072 | 59.6 |
Si (mp-149) | <1 0 0> | <1 0 0> | 0.078 | 59.6 |
MgAl2O4 (mp-3536) | <1 0 0> | <0 0 1> | 0.080 | 268.8 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 0.088 | 268.8 |
AlN (mp-661) | <1 1 0> | <1 1 1> | 0.100 | 219.4 |
SiC (mp-7631) | <1 0 1> | <1 0 0> | 0.106 | 238.3 |
Cu (mp-30) | <1 1 1> | <0 1 1> | 0.110 | 339.3 |
WS2 (mp-224) | <0 0 1> | <0 1 1> | 0.110 | 212.1 |
MoS2 (mp-1434) | <0 0 1> | <0 1 1> | 0.111 | 212.1 |
LiGaO2 (mp-5854) | <0 1 0> | <0 0 1> | 0.112 | 298.7 |
LiGaO2 (mp-5854) | <1 0 1> | <1 0 0> | 0.114 | 178.8 |
TbScO3 (mp-31119) | <0 0 1> | <0 1 1> | 0.116 | 127.2 |
CeO2 (mp-20194) | <1 1 0> | <0 0 1> | 0.132 | 209.1 |
Si (mp-149) | <1 1 0> | <0 0 1> | 0.144 | 209.1 |
GdScO3 (mp-5690) | <0 0 1> | <0 1 1> | 0.148 | 127.2 |
Ge (mp-32) | <1 0 0> | <0 0 1> | 0.148 | 268.8 |
BaF2 (mp-1029) | <1 1 0> | <0 1 1> | 0.155 | 169.6 |
Te2W (mp-22693) | <0 1 0> | <1 0 1> | 0.161 | 266.6 |
BaTiO3 (mp-5986) | <1 0 1> | <0 1 1> | 0.168 | 254.5 |
Cu (mp-30) | <1 0 0> | <1 0 0> | 0.174 | 119.2 |
DyScO3 (mp-31120) | <0 1 1> | <0 1 1> | 0.196 | 212.1 |
YAlO3 (mp-3792) | <1 0 1> | <0 1 1> | 0.200 | 296.9 |
TiO2 (mp-390) | <1 1 1> | <1 1 1> | 0.207 | 219.4 |
MgF2 (mp-1249) | <1 0 1> | <1 1 1> | 0.213 | 292.6 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 0.221 | 328.6 |
DyScO3 (mp-31120) | <0 0 1> | <0 1 1> | 0.229 | 127.2 |
Ga2O3 (mp-886) | <1 0 0> | <0 0 1> | 0.248 | 239.0 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 0.252 | 268.8 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 0.254 | 328.6 |
MoSe2 (mp-1634) | <1 1 1> | <1 0 1> | 0.254 | 266.6 |
TiO2 (mp-390) | <1 1 0> | <0 1 1> | 0.256 | 212.1 |
Te2W (mp-22693) | <0 1 1> | <1 1 1> | 0.260 | 292.6 |
Si (mp-149) | <1 1 1> | <0 0 1> | 0.263 | 209.1 |
Ni (mp-23) | <1 1 1> | <0 0 1> | 0.270 | 358.4 |
GaSe (mp-1943) | <0 0 1> | <0 1 1> | 0.289 | 127.2 |
C (mp-66) | <1 1 0> | <1 0 1> | 0.295 | 266.6 |
GaN (mp-804) | <0 0 1> | <0 1 1> | 0.297 | 212.1 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 1 1> | 0.309 | 212.1 |
ZnO (mp-2133) | <0 0 1> | <0 0 1> | 0.312 | 179.2 |
LiGaO2 (mp-5854) | <0 0 1> | <1 1 1> | 0.327 | 219.4 |
SiC (mp-11714) | <1 1 0> | <1 1 1> | 0.327 | 219.4 |
Cu (mp-30) | <1 1 0> | <0 1 1> | 0.328 | 169.6 |
TbScO3 (mp-31119) | <0 1 1> | <0 1 1> | 0.330 | 212.1 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
519 | 88 | 92 | 0 | 0 | 0 |
88 | 317 | 161 | 0 | 0 | 0 |
92 | 161 | 259 | 0 | 0 | 0 |
0 | 0 | 0 | 63 | 0 | 0 |
0 | 0 | 0 | 0 | 65 | 0 |
0 | 0 | 0 | 0 | 0 | 68 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
2.1 | -0.3 | -0.6 | 0.0 | 0 | 0 |
-0.3 | 4.6 | -2.8 | -0.0 | 0 | 0 |
-0.6 | -2.8 | 5.8 | 0.0 | 0 | 0 |
0.0 | -0.0 | 0.0 | 15.8 | 0 | 0 |
0 | 0 | 0 | 0 | 15.4 | 0 |
0 | 0 | 0 | 0 | 0 | 14.8 |
Shear Modulus GV89 GPa |
Bulk Modulus KV197 GPa |
Shear Modulus GR74 GPa |
Bulk Modulus KR190 GPa |
Shear Modulus GVRH82 GPa |
Bulk Modulus KVRH194 GPa |
Elastic Anisotropy1.07 |
Poisson's Ratio0.32 |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
WO2F (mp-767155) | 0.2300 | 0.053 | 3 |
WO2F (mp-767101) | 0.3053 | 0.053 | 3 |
WO2F (mp-765195) | 0.2389 | 0.002 | 3 |
CaZrF6 (mp-1025456) | 0.3178 | 0.000 | 3 |
CaPbF6 (mp-20463) | 0.3141 | 0.000 | 3 |
CoAg3(CN)6 (mp-6573) | 0.5518 | 0.236 | 4 |
ErCo(CN)6 (mp-6185) | 0.6084 | 0.034 | 4 |
CdPd(CN)6 (mp-606650) | 0.5739 | 0.368 | 4 |
FeAg3(CN)6 (mp-568663) | 0.5728 | 0.307 | 4 |
WO3 (mp-636289) | 0.0560 | 0.002 | 2 |
WO3 (mp-715923) | 0.2318 | 0.002 | 2 |
WO3 (mp-565994) | 0.2063 | 0.001 | 2 |
WO3 (mp-510417) | 0.1624 | 0.001 | 2 |
WO3 (mp-19342) | 0.2310 | 0.000 | 2 |
Cs2LiCr(CN)6 (mp-540847) | 0.7332 | 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-7.5104 eV |
Corrected Energy-145.9975 eV
-145.9975 eV = -120.1660 eV (uncorrected energy) - 17.4040 eV (MP Advanced Correction) - 8.4275 eV (MP Anion Correction)
|
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)