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 / Atom0.001 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. |
Density6.87 g/cm3The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%) |
Decomposes ToWO3 |
Band Gap1.565 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 MauguinP21/c [14] |
Hall-P 2ybc |
Point Group2/m |
Crystal Systemmonoclinic |
Topological Classificationtrivial*
|
SubclassificationLCEBR†
|
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 | MCIA† [Å2] |
---|---|---|---|
LaAlO3 (mp-2920) | <0 0 1> | <1 0 1> | 51.5 |
LaAlO3 (mp-2920) | <1 0 0> | <0 0 1> | 147.6 |
LaAlO3 (mp-2920) | <1 0 1> | <0 0 1> | 147.6 |
LaAlO3 (mp-2920) | <1 1 0> | <1 0 0> | 126.1 |
AlN (mp-661) | <1 0 0> | <0 0 1> | 236.1 |
AlN (mp-661) | <1 1 0> | <1 0 0> | 84.1 |
AlN (mp-661) | <1 1 1> | <1 1 1> | 332.9 |
CeO2 (mp-20194) | <1 0 0> | <0 0 1> | 29.5 |
CeO2 (mp-20194) | <1 1 0> | <1 0 0> | 42.0 |
CeO2 (mp-20194) | <1 1 1> | <1 0 0> | 210.2 |
GaAs (mp-2534) | <1 0 0> | <0 0 1> | 265.6 |
BaF2 (mp-1029) | <1 1 0> | <1 0 0> | 168.2 |
GaN (mp-804) | <0 0 1> | <0 0 1> | 88.5 |
GaN (mp-804) | <1 0 1> | <1 0 0> | 252.3 |
GaN (mp-804) | <1 1 1> | <1 0 1> | 206.0 |
SiO2 (mp-6930) | <1 0 1> | <1 0 0> | 336.4 |
KCl (mp-23193) | <1 1 0> | <1 0 0> | 168.2 |
DyScO3 (mp-31120) | <0 1 0> | <0 0 1> | 88.5 |
InAs (mp-20305) | <1 0 0> | <0 0 1> | 147.6 |
InAs (mp-20305) | <1 1 0> | <1 0 0> | 168.2 |
InAs (mp-20305) | <1 1 1> | <1 0 0> | 336.4 |
ZnSe (mp-1190) | <1 0 0> | <0 0 1> | 265.6 |
LiF (mp-1138) | <1 0 0> | <0 0 1> | 147.6 |
LiF (mp-1138) | <1 1 0> | <1 0 0> | 252.3 |
Te2W (mp-22693) | <0 0 1> | <1 0 0> | 336.4 |
YVO4 (mp-19133) | <0 0 1> | <0 0 1> | 265.6 |
YVO4 (mp-19133) | <1 0 1> | <1 0 1> | 206.0 |
TePb (mp-19717) | <1 1 0> | <1 0 0> | 126.1 |
TePb (mp-19717) | <1 1 1> | <1 0 1> | 154.5 |
Bi2Te3 (mp-34202) | <0 0 1> | <1 0 0> | 210.2 |
GaSe (mp-1943) | <0 0 1> | <1 1 1> | 199.7 |
GaSe (mp-1943) | <1 0 0> | <0 0 1> | 265.6 |
LaAlO3 (mp-2920) | <1 1 1> | <1 0 1> | 257.5 |
AlN (mp-661) | <0 0 1> | <1 0 1> | 51.5 |
AlN (mp-661) | <1 0 1> | <0 1 0> | 211.0 |
GaN (mp-804) | <1 0 0> | <0 0 1> | 265.6 |
GaN (mp-804) | <1 1 0> | <1 0 0> | 84.1 |
SiO2 (mp-6930) | <0 0 1> | <1 0 0> | 336.4 |
SiO2 (mp-6930) | <1 0 0> | <1 0 0> | 84.1 |
SiO2 (mp-6930) | <1 1 0> | <0 0 1> | 236.1 |
DyScO3 (mp-31120) | <0 0 1> | <1 0 0> | 126.1 |
DyScO3 (mp-31120) | <0 1 1> | <1 0 0> | 210.2 |
DyScO3 (mp-31120) | <1 1 0> | <1 0 0> | 126.1 |
KTaO3 (mp-3614) | <1 0 0> | <0 0 1> | 147.6 |
KTaO3 (mp-3614) | <1 1 0> | <1 0 0> | 252.3 |
CdS (mp-672) | <1 0 1> | <1 0 0> | 294.3 |
Te2W (mp-22693) | <0 1 0> | <1 1 1> | 266.3 |
YVO4 (mp-19133) | <1 0 0> | <0 1 1> | 309.0 |
YVO4 (mp-19133) | <1 1 0> | <0 0 1> | 324.7 |
TePb (mp-19717) | <1 0 0> | <1 0 1> | 257.5 |
Stiffness Tensor Cij (GPa) |
|||||
---|---|---|---|---|---|
106 | 11 | 50 | 0 | 9 | 0 |
11 | 113 | 16 | 0 | 13 | 0 |
50 | 16 | 161 | 0 | 12 | 0 |
0 | 0 | 0 | 103 | 0 | -8 |
9 | 13 | 12 | 0 | 54 | 0 |
0 | 0 | 0 | -8 | 0 | 57 |
Compliance Tensor Sij (10-12Pa-1) |
|||||
---|---|---|---|---|---|
11.2 | -0.5 | -3.4 | 0 | -1.0 | 0 |
-0.5 | 9.2 | -0.6 | 0 | -2.0 | 0 |
-3.4 | -0.6 | 7.4 | 0 | -0.9 | 0 |
0 | 0 | 0 | 9.8 | 0 | 1.3 |
-1.0 | -2.0 | -0.9 | 0 | 19.3 | 0 |
0 | 0 | 0 | 1.3 | 0 | 17.8 |
Shear Modulus GV63 GPa |
Bulk Modulus KV59 GPa |
Shear Modulus GR56 GPa |
Bulk Modulus KR53 GPa |
Shear Modulus GVRH59 GPa |
Bulk Modulus KVRH56 GPa |
Elastic Anisotropy0.79 |
Poisson's Ratio0.11 |
Dielectric Tensor εij∞ (electronic contribution) |
||
---|---|---|
6.15 | 0.00 | 0.02 |
0.00 | 6.69 | 0.00 |
0.02 | 0.00 | 6.82 |
Dielectric Tensor εij (total) |
||
---|---|---|
38.17 | 0.00 | 0.47 |
0.00 | 170.32 | 0.00 |
0.47 | 0.00 | 189.79 |
Polycrystalline dielectric constant
εpoly∞
6.55
|
Polycrystalline dielectric constant
εpoly
132.76
|
Refractive Index n2.56 |
Potentially ferroelectric?Unknown |
material | dissimilarity | Ehull | # of elements |
---|---|---|---|
MoWO6 (mvc-5693) | 0.3824 | 0.021 | 3 |
WO2F (mp-767155) | 0.3320 | 0.053 | 3 |
NbO2F (mp-752415) | 0.3940 | 0.062 | 3 |
WO2F (mp-767101) | 0.2649 | 0.053 | 3 |
WO2F (mp-765195) | 0.2508 | 0.002 | 3 |
CoAg3(CN)6 (mp-6573) | 0.5281 | 0.236 | 4 |
ErCo(CN)6 (mp-6185) | 0.5837 | 0.034 | 4 |
CoH3(CN)6 (mp-570847) | 0.7120 | 0.358 | 4 |
CdPd(CN)6 (mp-606650) | 0.5639 | 0.368 | 4 |
FeAg3(CN)6 (mp-568663) | 0.5227 | 0.307 | 4 |
WO3 (mp-619461) | 0.0664 | 0.001 | 2 |
WO3 (mp-636289) | 0.2547 | 0.002 | 2 |
WO3 (mp-18773) | 0.2538 | 0.000 | 2 |
WO3 (mp-510417) | 0.1246 | 0.001 | 2 |
WO3 (mp-19342) | 0.1050 | 0.000 | 2 |
Cs2LiCr(CN)6 (mp-570502) | 0.7439 | 0.135 | 5 |
Cs2LiCr(CN)6 (mp-540847) | 0.6735 | 0.182 | 5 |
Rb2LiCo(CN)6 (mp-15182) | 0.7444 | 0.101 | 5 |
Rb2LiFe(CN)6 (mp-17241) | 0.7461 | 0.154 | 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-7.5094 eV |
Corrected Energy-145.9813 eV
-145.9813 eV = -120.1498 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)