Final Magnetic Moment0.001 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-0.960 eVCalculated formation energy from the elements normalized to per atom in the unit cell. |
Energy Above Hull / Atom1.214 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. |
Density6.31 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWO3 |
Band Gap0.000 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 MauguinP63cm [185] |
HallP 6c 2 |
Point Group6mm |
Crystal Systemhexagonal |
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 | MCIA† [Å2] |
---|---|---|---|
AlN (mp-661) | <1 1 0> | <0 0 1> | 162.3 |
LaAlO3 (mp-2920) | <0 0 1> | <0 0 1> | 97.4 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 227.2 |
AlN (mp-661) | <0 0 1> | <0 0 1> | 227.2 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 292.1 |
AlN (mp-661) | <1 0 1> | <0 0 1> | 357.0 |
AlN (mp-661) | <1 1 1> | <0 0 1> | 227.2 |
GaAs (mp-2534) | <1 1 1> | <0 0 1> | 227.2 |
BaF2 (mp-1029) | <1 0 0> | <0 0 1> | 194.7 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 276.2 |
GaN (mp-804) | <1 0 1> | <0 0 1> | 129.8 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 152.6 |
KCl (mp-23193) | <1 1 1> | <0 0 1> | 292.1 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 227.2 |
GaN (mp-804) | <1 1 0> | <0 0 1> | 292.1 |
SiO2 (mp-6930) | <0 0 1> | <0 0 1> | 292.1 |
SiO2 (mp-6930) | <1 1 1> | <0 0 1> | 259.7 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 276.2 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 194.7 |
ZnSe (mp-1190) | <1 1 1> | <0 0 1> | 227.2 |
KTaO3 (mp-3614) | <1 0 0> | <1 0 0> | 276.2 |
CdS (mp-672) | <0 0 1> | <0 0 1> | 292.1 |
Te2W (mp-22693) | <0 0 1> | <0 0 1> | 357.0 |
TePb (mp-19717) | <1 1 1> | <0 0 1> | 227.2 |
Te2Mo (mp-602) | <0 0 1> | <0 0 1> | 32.5 |
Te2Mo (mp-602) | <1 0 1> | <0 0 1> | 162.3 |
Te2Mo (mp-602) | <1 1 1> | <0 0 1> | 97.4 |
BN (mp-984) | <1 0 0> | <0 0 1> | 357.0 |
BN (mp-984) | <1 0 1> | <0 0 1> | 227.2 |
LiNbO3 (mp-3731) | <0 0 1> | <0 0 1> | 97.4 |
Te2Mo (mp-602) | <1 1 0> | <1 0 0> | 276.2 |
Ag (mp-124) | <1 0 0> | <0 0 1> | 259.7 |
Ag (mp-124) | <1 1 0> | <1 0 0> | 276.2 |
Bi2Te3 (mp-34202) | <0 0 1> | <0 0 1> | 227.2 |
LiNbO3 (mp-3731) | <1 0 0> | <0 0 1> | 292.1 |
Al (mp-134) | <1 0 0> | <1 0 0> | 276.2 |
Bi2Se3 (mp-541837) | <0 0 1> | <0 0 1> | 292.1 |
CdTe (mp-406) | <1 1 1> | <0 0 1> | 227.2 |
SiC (mp-7631) | <0 0 1> | <0 0 1> | 32.5 |
SiC (mp-7631) | <1 1 0> | <0 0 1> | 162.3 |
TiO2 (mp-2657) | <1 0 0> | <0 0 1> | 227.2 |
LiTaO3 (mp-3666) | <0 0 1> | <0 0 1> | 97.4 |
LiTaO3 (mp-3666) | <1 0 0> | <0 0 1> | 292.1 |
Fe3O4 (mp-19306) | <1 1 1> | <0 0 1> | 129.8 |
C (mp-66) | <1 0 0> | <0 0 1> | 259.7 |
C (mp-66) | <1 1 0> | <1 0 0> | 276.2 |
C (mp-66) | <1 1 1> | <0 0 1> | 292.1 |
Mg (mp-153) | <1 0 0> | <0 0 1> | 324.6 |
MgO (mp-1265) | <1 0 0> | <0 0 1> | 162.3 |
MgO (mp-1265) | <1 1 0> | <0 0 1> | 129.8 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
114 | 655 | -17 | 0 | 0 | 0 |
655 | 114 | -17 | 0 | 0 | 0 |
-17 | -17 | 15 | 0 | 0 | 0 |
0 | 0 | 0 | -10 | 0 | 0 |
0 | 0 | 0 | 0 | -10 | 0 |
0 | 0 | 0 | 0 | 0 | -270 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
-0.2 | 1.6 | 1.6 | 0 | 0 | -0.0 |
1.6 | -0.2 | 1.6 | 0 | 0 | -0.0 |
1.6 | 1.6 | 70.3 | 0 | 0 | 0.0 |
0 | 0 | 0 | -96.5 | -0.0 | 0 |
0 | 0 | 0 | -0.0 | -96.5 | 0 |
-0.0 | -0.0 | 0.0 | 0 | 0 | -3.7 |
Shear Modulus GV-83 GPa |
Bulk Modulus KV165 GPa |
Shear Modulus GR-45 GPa |
Bulk Modulus KR13 GPa |
Shear Modulus GVRH-64 GPa |
Bulk Modulus KVRH89 GPa |
Elastic Anisotropy16.26 |
Poisson's Ratio0.98 |
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-6.2962 eV |
Corrected Energy-189.8560 eV
-189.8560 eV = -151.1087 eV (uncorrected energy) - 26.1060 eV (MP Advanced Correction) - 12.6412 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)