material

WO3

ID:

mp-19443

DOI:

10.17188/1194456


Tags: Tungsten oxide - HT Tungsten oxide - subcell Lithium tungsten oxide (0.1/1/3) 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
0.000 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
6.66 g/cm3

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

Decomposes To
WO3
Band Gap
1.146 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
P4/nmm [129]
Hall
P 4ab 2ab 1ab
Point Group
4/mmm
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 0 0> 0.001 170.1
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.008 266.4
Ge (mp-32) <1 0 0> <0 0 1> 0.009 266.4
Mg (mp-153) <1 0 0> <1 0 0> 0.022 233.9
Cu (mp-30) <1 0 0> <0 0 1> 0.042 118.4
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.045 42.5
GaAs (mp-2534) <1 0 0> <0 0 1> 0.062 266.4
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.074 233.9
Al (mp-134) <1 0 0> <0 0 1> 0.079 148.0
BaF2 (mp-1029) <1 1 0> <1 1 1> 0.086 168.8
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.087 106.3
DyScO3 (mp-31120) <0 1 1> <1 0 0> 0.091 106.3
SiC (mp-7631) <1 0 1> <0 0 1> 0.091 236.8
MgF2 (mp-1249) <1 1 1> <1 0 1> 0.092 182.2
BN (mp-984) <1 1 0> <1 1 1> 0.094 168.8
WS2 (mp-224) <1 0 1> <1 0 0> 0.115 276.4
Ni (mp-23) <1 1 0> <1 0 0> 0.116 191.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.119 266.4
Si (mp-149) <1 1 0> <1 0 0> 0.123 42.5
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.126 42.5
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.126 29.6
TiO2 (mp-390) <1 1 1> <1 0 1> 0.127 109.3
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.131 85.0
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.133 85.0
Si (mp-149) <1 0 0> <0 0 1> 0.139 29.6
WS2 (mp-224) <1 1 1> <1 0 0> 0.141 318.9
Cu (mp-30) <1 1 1> <1 1 1> 0.142 337.5
Te2W (mp-22693) <0 0 1> <1 1 0> 0.147 330.7
LiAlO2 (mp-3427) <1 0 0> <1 1 1> 0.158 295.3
Al2O3 (mp-1143) <0 0 1> <1 0 0> 0.161 318.9
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.168 340.2
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.177 276.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.179 148.0
CdS (mp-672) <1 0 0> <1 0 1> 0.192 145.8
MgF2 (mp-1249) <1 1 0> <1 0 1> 0.201 145.8
Cu (mp-30) <1 1 0> <1 1 1> 0.204 168.8
GaP (mp-2490) <1 1 0> <1 0 0> 0.207 42.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.207 88.8
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.214 106.3
Te2W (mp-22693) <1 0 0> <1 1 1> 0.222 295.3
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.234 191.4
SiC (mp-11714) <1 1 0> <1 0 1> 0.240 109.3
TiO2 (mp-390) <1 1 0> <1 0 0> 0.249 106.3
LiF (mp-1138) <1 0 0> <0 0 1> 0.251 148.0
MgO (mp-1265) <1 1 0> <1 0 0> 0.252 233.9
LiF (mp-1138) <1 1 0> <1 0 0> 0.255 191.4
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.273 106.3
CdWO4 (mp-19387) <0 1 1> <1 0 0> 0.277 318.9
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.287 42.5
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.299 63.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
269 106 106 0 0 0
106 348 213 0 0 0
106 213 348 0 0 0
0 0 0 274 0 0
0 0 0 0 64 0
0 0 0 0 0 64
Compliance Tensor Sij (10-12Pa-1)
4.4 -0.8 -0.8 0 0 0
-0.8 4.7 -2.6 0 0 0
-0.8 -2.6 4.7 0 0 0
0 0 0 3.6 0 0
0 0 0 0 15.5 0
0 0 0 0 0 15.5
Shear Modulus GV
117 GPa
Bulk Modulus KV
202 GPa
Shear Modulus GR
85 GPa
Bulk Modulus KR
190 GPa
Shear Modulus GVRH
101 GPa
Bulk Modulus KVRH
196 GPa
Elastic Anisotropy
1.93
Poisson's Ratio
0.28

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
-7.5108 eV
Corrected Energy
-73.0024 eV
-73.0024 eV = -60.0866 eV (uncorrected energy) - 8.7020 eV (MP Advanced Correction) - 4.2137 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 27961
  • 27962
  • 67748
  • 89092
  • 88367
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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)