material

WO3

ID:

mp-19390

DOI:

10.17188/1194398


Tags: Tungsten oxide Lithium tungsten oxide (0.4/1/3)

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
-2.182 eV

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

Energy Above Hull / Atom
0.002 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
6.68 g/cm3

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

Decomposes To
WO3
Band Gap
1.471 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
Pm3m [221]
Hall
-P 4 2 3
Point Group
m3m
Crystal System
cubic
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]
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.004 42.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.005 29.8
Si (mp-149) <1 1 0> <1 1 0> 0.006 42.2
Si (mp-149) <1 0 0> <1 0 0> 0.008 29.8
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.008 313.3
SiC (mp-7631) <1 0 1> <1 0 0> 0.016 238.7
TbScO3 (mp-31119) <1 1 1> <1 0 0> 0.024 283.5
BN (mp-984) <0 0 1> <1 1 1> 0.026 103.4
LaF3 (mp-905) <0 0 1> <1 1 1> 0.035 180.9
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.037 189.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.044 134.3
BN (mp-984) <1 1 0> <1 1 0> 0.047 168.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.048 232.1
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.050 283.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.050 189.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.060 134.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.070 168.8
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.077 63.3
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.079 295.4
Ni (mp-23) <1 1 0> <1 1 0> 0.079 189.9
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.099 232.1
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.103 77.5
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.105 223.8
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.127 189.9
Ge (mp-32) <1 1 0> <1 1 0> 0.134 189.9
Te2W (mp-22693) <1 0 0> <1 1 0> 0.134 295.4
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.137 316.5
Ge (mp-32) <1 0 0> <1 0 0> 0.161 134.3
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.170 223.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.175 63.3
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.176 313.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.187 63.3
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.207 223.8
WS2 (mp-224) <1 0 1> <1 1 0> 0.211 274.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.212 164.1
TiO2 (mp-390) <1 1 1> <1 0 0> 0.216 164.1
Cu (mp-30) <1 1 0> <1 1 0> 0.225 168.8
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.235 126.6
GaAs (mp-2534) <1 1 0> <1 1 0> 0.266 189.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.267 180.9
Cu (mp-30) <1 0 0> <1 0 0> 0.271 119.4
WS2 (mp-224) <1 1 0> <1 1 0> 0.273 232.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.277 42.2
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.278 253.6
AlN (mp-661) <0 0 1> <1 1 1> 0.279 25.8
Te2W (mp-22693) <0 1 0> <1 0 0> 0.296 268.5
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.304 283.5
GaP (mp-2490) <1 1 0> <1 1 0> 0.309 42.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.310 84.4
InSb (mp-20012) <1 1 1> <1 1 1> 0.316 77.5
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
596 37 37 0 0 0
37 596 37 0 0 0
37 37 596 0 0 0
0 0 0 68 0 0
0 0 0 0 68 0
0 0 0 0 0 68
Compliance Tensor Sij (10-12Pa-1)
1.7 -0.1 -0.1 0 0 0
-0.1 1.7 -0.1 0 0 0
-0.1 -0.1 1.7 0 0 0
0 0 0 14.8 0 0
0 0 0 0 14.8 0
0 0 0 0 0 14.8
Shear Modulus GV
152 GPa
Bulk Modulus KV
223 GPa
Shear Modulus GR
97 GPa
Bulk Modulus KR
223 GPa
Shear Modulus GVRH
125 GPa
Bulk Modulus KVRH
223 GPa
Elastic Anisotropy
2.85
Poisson's Ratio
0.26

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
20
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: O W_pv
Final Energy/Atom
-7.5090 eV
Corrected Energy
-36.4940 eV
-36.4940 eV = -30.0361 eV (uncorrected energy) - 4.3510 eV (MP Advanced Correction) - 2.1069 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 108651
  • 67749

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)