material

WO3

ID:

mp-32662

DOI:

10.17188/1206339


Material Details

Final Magnetic Moment
-0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.

Magnetic Ordering
Unknown
Formation Energy / Atom
-2.180 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.004 eV

The 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.

Density
6.12 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
WO3
Band Gap
1.489 eV

In 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.

Space Group

Hermann Mauguin
P63cm [185]
Hall
P 6c 2
Point Group
6mm
Crystal System
hexagonal

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

  • Cu
  • Ag
  • Mo
  • Fe

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%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.019 341.6
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.025 290.5
BN (mp-984) <1 0 0> <1 0 0> 0.026 58.1
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.037 195.2
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.037 232.4
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.049 201.2
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.059 174.3
ZnO (mp-2133) <0 0 1> <0 0 1> 0.061 195.2
BN (mp-984) <0 0 1> <0 0 1> 0.065 48.8
C (mp-48) <0 0 1> <0 0 1> 0.066 146.4
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.076 195.2
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.081 195.2
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.100 341.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.101 341.6
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.107 303.5
TePb (mp-19717) <1 0 0> <0 0 1> 0.146 341.6
AlN (mp-661) <1 0 0> <1 0 0> 0.155 232.4
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.164 116.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.167 195.2
Al (mp-134) <1 1 1> <0 0 1> 0.167 195.2
SiC (mp-7631) <1 0 0> <1 0 0> 0.183 232.4
GaN (mp-804) <1 0 0> <0 0 1> 0.191 341.6
TePb (mp-19717) <1 1 0> <0 0 1> 0.206 244.0
LiNbO3 (mp-3731) <1 0 1> <1 0 0> 0.218 232.4
SiC (mp-11714) <1 0 1> <1 1 1> 0.228 223.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.231 341.6
C (mp-48) <1 0 0> <1 0 0> 0.231 58.1
C (mp-48) <1 1 0> <1 1 0> 0.239 100.6
TiO2 (mp-390) <1 0 0> <0 0 1> 0.256 146.4
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.265 174.3
InAs (mp-20305) <1 1 1> <0 0 1> 0.279 195.2
Ni (mp-23) <1 1 0> <1 0 1> 0.290 227.6
CsI (mp-614603) <1 1 0> <1 0 0> 0.299 174.3
Ga2O3 (mp-886) <1 0 0> <1 0 0> 0.299 232.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.316 195.2
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.323 232.4
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.343 244.0
TiO2 (mp-390) <0 0 1> <1 0 0> 0.347 58.1
Ni (mp-23) <1 1 1> <0 0 1> 0.348 146.4
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.352 195.2
MgO (mp-1265) <1 1 0> <1 0 0> 0.378 232.4
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.378 290.5
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.391 290.5
C (mp-66) <1 1 1> <0 0 1> 0.394 195.2
AlN (mp-661) <1 1 0> <1 0 1> 0.398 303.5
CdS (mp-672) <0 0 1> <0 0 1> 0.401 195.2
GaSe (mp-1943) <0 0 1> <1 1 0> 0.405 100.6
C (mp-48) <1 1 1> <1 0 0> 0.413 232.4
SrTiO3 (mp-4651) <1 0 0> <1 0 0> 0.451 174.3
ZnO (mp-2133) <1 0 0> <0 0 1> 0.457 341.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
286 95 96 0 0 0
95 286 96 0 0 0
96 96 216 0 0 0
0 0 0 56 0 0
0 0 0 0 56 0
0 0 0 0 0 96
Compliance Tensor Sij (10-12Pa-1)
4.3 -0.9 -1.5 0 0 0
-0.9 4.3 -1.5 0 0 0
-1.5 -1.5 6 0 0 0
0 0 0 17.9 0 0
0 0 0 0 17.9 0
0 0 0 0 0 10.5
Shear Modulus GV
75 GPa
Bulk Modulus KV
151 GPa
Shear Modulus GR
70 GPa
Bulk Modulus KR
149 GPa
Shear Modulus GVRH
73 GPa
Bulk Modulus KVRH
150 GPa
Elastic Anisotropy
0.33
Poisson's Ratio
0.29

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
12
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: O W_pv
Final Energy/Atom
-7.5073 eV
Corrected Energy
-218.9226 eV
-218.9226 eV = -180.1754 eV (uncorrected energy) - 26.1060 eV (MP Advanced Correction) - 12.6412 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)