material

WO3

ID:

mp-566278

DOI:

10.17188/1273352


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
0.000 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
6.65 g/cm3

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

Decomposes To
WO3
Band Gap
1.346 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
Pbcm [57]
Hall
-P 2c 2b
Point Group
mmm
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]
LiGaO2 (mp-5854) <1 0 0> <0 1 1> 0.007 212.1
Al (mp-134) <1 1 0> <0 1 1> 0.020 254.5
BN (mp-984) <1 1 1> <0 1 1> 0.027 169.6
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.041 333.3
BN (mp-984) <1 1 0> <1 0 1> 0.043 66.7
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.052 254.5
MoSe2 (mp-1634) <1 1 0> <1 0 1> 0.055 266.6
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.072 59.6
Si (mp-149) <1 0 0> <1 0 0> 0.078 59.6
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.080 268.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.088 268.8
AlN (mp-661) <1 1 0> <1 1 1> 0.100 219.4
SiC (mp-7631) <1 0 1> <1 0 0> 0.106 238.3
Cu (mp-30) <1 1 1> <0 1 1> 0.110 339.3
WS2 (mp-224) <0 0 1> <0 1 1> 0.110 212.1
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.111 212.1
LiGaO2 (mp-5854) <0 1 0> <0 0 1> 0.112 298.7
LiGaO2 (mp-5854) <1 0 1> <1 0 0> 0.114 178.8
TbScO3 (mp-31119) <0 0 1> <0 1 1> 0.116 127.2
CeO2 (mp-20194) <1 1 0> <0 0 1> 0.132 209.1
Si (mp-149) <1 1 0> <0 0 1> 0.144 209.1
GdScO3 (mp-5690) <0 0 1> <0 1 1> 0.148 127.2
Ge (mp-32) <1 0 0> <0 0 1> 0.148 268.8
BaF2 (mp-1029) <1 1 0> <0 1 1> 0.155 169.6
Te2W (mp-22693) <0 1 0> <1 0 1> 0.161 266.6
BaTiO3 (mp-5986) <1 0 1> <0 1 1> 0.168 254.5
Cu (mp-30) <1 0 0> <1 0 0> 0.174 119.2
DyScO3 (mp-31120) <0 1 1> <0 1 1> 0.196 212.1
YAlO3 (mp-3792) <1 0 1> <0 1 1> 0.200 296.9
TiO2 (mp-390) <1 1 1> <1 1 1> 0.207 219.4
MgF2 (mp-1249) <1 0 1> <1 1 1> 0.213 292.6
Te2W (mp-22693) <0 0 1> <0 0 1> 0.221 328.6
DyScO3 (mp-31120) <0 0 1> <0 1 1> 0.229 127.2
Ga2O3 (mp-886) <1 0 0> <0 0 1> 0.248 239.0
GaAs (mp-2534) <1 0 0> <0 0 1> 0.252 268.8
MgO (mp-1265) <1 1 0> <0 0 1> 0.254 328.6
MoSe2 (mp-1634) <1 1 1> <1 0 1> 0.254 266.6
TiO2 (mp-390) <1 1 0> <0 1 1> 0.256 212.1
Te2W (mp-22693) <0 1 1> <1 1 1> 0.260 292.6
Si (mp-149) <1 1 1> <0 0 1> 0.263 209.1
Ni (mp-23) <1 1 1> <0 0 1> 0.270 358.4
GaSe (mp-1943) <0 0 1> <0 1 1> 0.289 127.2
C (mp-66) <1 1 0> <1 0 1> 0.295 266.6
GaN (mp-804) <0 0 1> <0 1 1> 0.297 212.1
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.309 212.1
ZnO (mp-2133) <0 0 1> <0 0 1> 0.312 179.2
LiGaO2 (mp-5854) <0 0 1> <1 1 1> 0.327 219.4
SiC (mp-11714) <1 1 0> <1 1 1> 0.327 219.4
Cu (mp-30) <1 1 0> <0 1 1> 0.328 169.6
TbScO3 (mp-31119) <0 1 1> <0 1 1> 0.330 212.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
519 88 92 0 0 0
88 317 161 0 0 0
92 161 259 0 0 0
0 0 0 63 0 0
0 0 0 0 65 0
0 0 0 0 0 68
Compliance Tensor Sij (10-12Pa-1)
2.1 -0.3 -0.6 0 0 0
-0.3 4.6 -2.8 0 0 0
-0.6 -2.8 5.8 0 0 0
0 0 0 15.8 0 0
0 0 0 0 15.4 0
0 0 0 0 0 14.8
Shear Modulus GV
89 GPa
Bulk Modulus KV
197 GPa
Shear Modulus GR
74 GPa
Bulk Modulus KR
190 GPa
Shear Modulus GVRH
82 GPa
Bulk Modulus KVRH
194 GPa
Elastic Anisotropy
1.07
Poisson's Ratio
0.32

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
8
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: W_pv O
Final Energy/Atom
-7.5108 eV
Corrected Energy
-292.0095 eV
-292.0095 eV = -240.3465 eV (uncorrected energy) - 34.8080 eV (MP Advanced Correction) - 16.8550 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 36168
  • 31823

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)