material

WO3

ID:

mp-565994

DOI:

10.17188/1273242


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
-2.184 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
6.65 g/cm3

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

Decomposes To
WO3
Band Gap
1.254 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
P421m [113]
Hall
P 4 2ab
Point Group
42m
Crystal System
tetragonal

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]
BN (mp-984) <1 1 1> <1 1 0> 0.003 169.9
MoSe2 (mp-1634) <1 1 0> <1 0 1> 0.016 266.1
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.029 210.3
SiC (mp-7631) <1 0 1> <0 0 1> 0.030 237.4
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.031 212.4
Si (mp-149) <1 1 0> <1 0 0> 0.035 210.3
Al (mp-134) <1 1 0> <1 1 0> 0.052 254.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.056 59.4
C (mp-48) <0 0 1> <0 0 1> 0.061 296.8
Si (mp-149) <1 0 0> <0 0 1> 0.063 59.4
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.076 332.6
Cu (mp-30) <1 0 0> <0 0 1> 0.077 118.7
Te2W (mp-22693) <0 0 1> <1 0 0> 0.079 330.4
BN (mp-984) <1 1 0> <1 0 1> 0.089 66.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.091 254.9
MgO (mp-1265) <1 1 0> <1 0 0> 0.100 330.4
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.108 178.1
Cu (mp-30) <1 1 1> <1 1 0> 0.115 339.8
MoSe2 (mp-1634) <1 1 1> <1 0 1> 0.117 266.1
Ni (mp-23) <1 1 1> <1 0 0> 0.119 360.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.120 212.4
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.132 296.8
TiO2 (mp-390) <1 1 1> <1 1 1> 0.144 219.0
GaP (mp-2490) <1 1 1> <1 0 0> 0.146 210.3
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.158 270.3
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.166 210.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.169 127.4
C (mp-48) <1 1 0> <1 0 1> 0.175 66.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.179 270.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.180 127.4
BN (mp-984) <0 0 1> <1 0 0> 0.190 270.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.200 300.4
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.207 169.9
Te2W (mp-22693) <0 1 1> <1 1 1> 0.213 292.0
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.213 150.2
SiC (mp-7631) <1 0 0> <0 0 1> 0.221 237.4
C (mp-48) <1 0 0> <1 0 1> 0.233 133.0
TiO2 (mp-390) <1 1 0> <1 1 0> 0.233 212.4
Te2W (mp-22693) <0 1 0> <1 0 1> 0.249 266.1
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.250 212.4
SiC (mp-11714) <1 1 0> <1 1 1> 0.251 219.0
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.270 210.3
Mg (mp-153) <1 1 1> <1 1 0> 0.277 297.3
Ge (mp-32) <1 0 0> <1 0 0> 0.287 270.3
Si (mp-149) <1 1 1> <1 0 0> 0.290 210.3
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.293 127.4
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.301 210.3
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.306 178.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.327 180.2
WSe2 (mp-1821) <1 1 1> <1 0 1> 0.330 266.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
243 143 143 0 0 0
143 307 166 0 0 0
143 166 307 0 0 0
0 0 0 66 0 0
0 0 0 0 64 0
0 0 0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
6.4 -1.9 -1.9 0 0 0
-1.9 5.2 -1.9 0 0 0
-1.9 -1.9 5.2 0 0 0
0 0 0 15.1 0 0
0 0 0 0 15.6 0
0 0 0 0 0 15.6
Shear Modulus GV
66 GPa
Bulk Modulus KV
195 GPa
Shear Modulus GR
66 GPa
Bulk Modulus KR
191 GPa
Shear Modulus GVRH
66 GPa
Bulk Modulus KVRH
193 GPa
Elastic Anisotropy
0.05
Poisson's Ratio
0.35

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
18
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: W_pv O
Final Energy/Atom
-7.5106 eV
Corrected Energy
-146.0003 eV
-146.0003 eV = -120.1688 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
  • 86144
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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)