material

WO3

ID:

mp-32777

DOI:

10.17188/1206378


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
1.286 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
P63/mcm [193]
Hall
-P 6c 2
Point Group
6/mmm
Crystal System
hexagonal
We have not yet calculated a detailed bandstructure for this material
  • 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]
BN (mp-984) <1 0 0> <1 0 0> 0.010 58.0
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.011 195.7
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.023 231.8
ZnO (mp-2133) <0 0 1> <0 0 1> 0.026 195.7
BN (mp-984) <0 0 1> <0 0 1> 0.029 48.9
C (mp-48) <0 0 1> <0 0 1> 0.030 146.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.037 195.7
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.040 195.7
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.052 342.5
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.054 342.5
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.055 342.5
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.092 289.8
TePb (mp-19717) <1 0 0> <0 0 1> 0.094 342.5
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.103 200.8
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.106 195.7
Al (mp-134) <1 1 1> <0 0 1> 0.106 195.7
TiO2 (mp-2657) <0 0 1> <0 0 1> 0.160 342.5
TePb (mp-19717) <1 1 0> <0 0 1> 0.185 244.7
SiC (mp-7631) <1 0 0> <1 0 0> 0.187 231.8
TiO2 (mp-390) <1 0 0> <0 0 1> 0.196 146.8
InAs (mp-20305) <1 1 1> <0 0 1> 0.200 195.7
SiO2 (mp-6930) <1 0 0> <1 0 1> 0.214 303.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.232 195.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.253 173.9
Ni (mp-23) <1 1 1> <0 0 1> 0.260 146.8
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.263 195.7
GaN (mp-804) <1 0 0> <0 0 1> 0.269 342.5
Ni (mp-23) <1 1 0> <1 0 1> 0.279 227.6
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.292 231.8
C (mp-66) <1 1 1> <0 0 1> 0.301 195.7
CdS (mp-672) <0 0 1> <0 0 1> 0.306 195.7
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.336 173.9
ZnO (mp-2133) <1 0 0> <0 0 1> 0.357 342.5
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.424 289.8
Ga2O3 (mp-886) <1 0 0> <1 0 1> 0.426 303.4
CdTe (mp-406) <1 1 0> <0 0 1> 0.439 244.7
TiO2 (mp-2657) <1 1 1> <0 0 1> 0.442 342.5
ZrO2 (mp-2858) <1 1 0> <0 0 1> 0.449 244.7
GaN (mp-804) <1 0 1> <0 0 1> 0.454 244.7
AlN (mp-661) <1 1 0> <1 0 1> 0.463 303.4
InSb (mp-20012) <1 1 0> <0 0 1> 0.482 244.7
SiC (mp-11714) <1 0 1> <1 1 1> 0.494 223.4
GaSe (mp-1943) <0 0 1> <1 1 0> 0.506 100.4
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.511 289.8
AlN (mp-661) <1 0 0> <1 0 0> 0.513 231.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.540 58.0
C (mp-48) <1 1 0> <1 1 0> 0.580 100.4
C (mp-48) <1 0 0> <1 0 0> 0.581 58.0
CdSe (mp-2691) <1 1 1> <0 0 1> 0.590 195.7
CdS (mp-672) <1 0 1> <1 0 0> 0.601 231.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
284 109 50 -0 0 0
109 284 50 -0 0 0
50 50 492 0 0 0
-0 -0 0 57 0 0
0 0 0 0 57 -0
0 0 0 0 -0 88
Compliance Tensor Sij (10-12Pa-1)
4.1 -1.5 -0.3 0 0 0
-1.5 4.1 -0.3 0 0 0
-0.3 -0.3 2.1 0 0 0
0 0 0 17.4 0 0
0 0 0 0 17.4 0
0 0 0 0 0 11.4
Shear Modulus GV
97 GPa
Bulk Modulus KV
164 GPa
Shear Modulus GR
80 GPa
Bulk Modulus KR
160 GPa
Shear Modulus GVRH
88 GPa
Bulk Modulus KVRH
162 GPa
Elastic Anisotropy
1.15
Poisson's Ratio
0.27

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
-7.5071 eV
Corrected Energy
-218.9173 eV
-218.9173 eV = -180.1700 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)