material

WO3

ID:

mp-636289

DOI:

10.17188/1279571


Tags: Tungsten oxide

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
Non-magnetic
Formation Energy / Atom
-2.183 eV

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

Energy Above Hull / Atom
0.001 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
6.64 g/cm3

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

Decomposes To
WO3
Band Gap
1.317 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
Cmcm [63]
Hall
-C 2c 2
Point Group
2/m
Crystal System
orthorhombic

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]
GaP (mp-2490) <1 0 0> <0 0 1> 0.018 30.2
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.018 126.6
BN (mp-984) <0 0 1> <1 0 1> 0.029 103.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.032 150.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.046 211.1
WS2 (mp-224) <0 0 1> <1 0 0> 0.046 211.1
C (mp-48) <0 0 1> <0 0 1> 0.049 211.3
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.051 90.6
C (mp-48) <1 0 0> <1 1 1> 0.057 133.8
MoSe2 (mp-1634) <1 1 0> <1 1 1> 0.058 267.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.060 30.2
WS2 (mp-224) <1 1 0> <1 0 1> 0.066 155.7
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.079 253.3
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.080 126.6
Si (mp-149) <1 0 0> <0 0 1> 0.084 30.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.092 30.2
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.098 126.6
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.099 42.2
GaN (mp-804) <1 0 0> <0 0 1> 0.101 271.7
Si (mp-149) <1 1 0> <1 0 0> 0.104 42.2
Al (mp-134) <1 1 0> <1 0 0> 0.104 253.3
CdS (mp-672) <1 0 1> <0 0 1> 0.106 362.3
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.108 168.9
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.118 241.5
BN (mp-984) <1 1 0> <1 0 0> 0.119 168.9
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.121 84.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.124 337.7
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.125 337.7
GaTe (mp-542812) <1 0 0> <1 0 1> 0.149 311.4
CdS (mp-672) <1 0 0> <1 0 1> 0.152 259.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.152 150.9
SiC (mp-7631) <1 0 1> <1 1 0> 0.157 238.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.180 150.9
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.188 311.4
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.190 155.7
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.191 295.5
Cu (mp-30) <1 1 1> <1 0 0> 0.212 295.5
Cu (mp-30) <1 1 0> <1 0 0> 0.219 168.9
WS2 (mp-224) <1 1 1> <1 0 1> 0.222 155.7
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.224 253.3
Cu (mp-30) <1 0 0> <1 1 0> 0.256 119.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.264 150.9
Mg (mp-153) <0 0 1> <1 0 1> 0.268 51.9
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.274 253.3
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.282 271.7
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.299 311.4
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.306 51.9
InSb (mp-20012) <1 1 0> <1 0 0> 0.308 126.6
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.318 259.5
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.319 150.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
271 101 151 0 0 0
101 501 103 0 0 0
151 103 278 0 0 0
0 0 0 66 0 0
0 0 0 0 115 0
0 0 0 0 0 66
Compliance Tensor Sij (10-12Pa-1)
5.4 -0.5 -2.7 0 0 0
-0.5 2.2 -0.5 0 0 0
-2.7 -0.5 5.3 0 0 0
0 0 0 15.1 0 0
0 0 0 0 8.7 0
0 0 0 0 0 15.1
Shear Modulus GV
96 GPa
Bulk Modulus KV
196 GPa
Shear Modulus GR
82 GPa
Bulk Modulus KR
189 GPa
Shear Modulus GVRH
89 GPa
Bulk Modulus KVRH
192 GPa
Elastic Anisotropy
0.90
Poisson's Ratio
0.30

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
24
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: W_pv O
Final Energy/Atom
-7.5101 eV
Corrected Energy
-145.9928 eV
-145.9928 eV = -120.1613 eV (uncorrected energy) - 17.4040 eV (MP Advanced Correction) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 36168
Submitted by

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)