material

WO3

ID:

mp-715590

DOI:

10.17188/1287067


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
-2.179 eV

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

Energy Above Hull / Atom
0.006 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
6.12 g/cm3

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

Decomposes To
WO3
Band Gap
1.140 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TiO2 (mp-390) <1 1 0> <1 1 1> 0.023 210.3
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.028 195.4
InP (mp-20351) <1 0 0> <1 0 1> 0.033 284.1
BN (mp-984) <1 0 0> <1 0 0> 0.042 58.1
Au (mp-81) <1 0 0> <1 0 1> 0.049 227.3
BN (mp-984) <0 0 1> <0 0 1> 0.055 48.9
C (mp-48) <0 0 1> <0 0 1> 0.057 146.6
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.060 145.1
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.067 195.4
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.067 201.1
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.072 195.4
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.115 284.1
Ag (mp-124) <1 0 0> <1 0 1> 0.115 227.3
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.116 203.2
Te2W (mp-22693) <0 0 1> <1 0 0> 0.133 290.3
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.159 203.2
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.161 195.4
Al (mp-134) <1 1 1> <0 0 1> 0.162 195.4
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.176 284.1
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.187 251.4
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.196 319.3
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.205 251.4
MgO (mp-1265) <1 1 0> <1 0 0> 0.206 203.2
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.208 251.4
GaN (mp-804) <0 0 1> <1 0 1> 0.236 170.5
PbS (mp-21276) <1 0 0> <1 0 1> 0.265 284.1
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.268 261.2
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.273 261.2
InAs (mp-20305) <1 1 1> <0 0 1> 0.282 195.4
TePb (mp-19717) <1 1 0> <0 0 1> 0.283 244.3
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.287 301.6
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.321 284.1
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.322 195.4
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.325 319.3
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.352 301.6
Ni (mp-23) <1 1 1> <0 0 1> 0.357 146.6
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.361 195.4
SiC (mp-11714) <1 0 1> <1 0 0> 0.366 261.2
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.378 261.2
AlN (mp-661) <1 0 0> <1 0 0> 0.403 232.2
C (mp-66) <1 1 1> <0 0 1> 0.408 195.4
DyScO3 (mp-31120) <0 1 1> <1 1 1> 0.409 210.3
KP(HO2)2 (mp-23959) <1 0 1> <1 1 1> 0.416 140.2
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.437 261.2
GaN (mp-804) <1 1 1> <1 1 1> 0.438 210.3
SiC (mp-8062) <1 1 0> <1 0 0> 0.443 319.3
KP(HO2)2 (mp-23959) <1 1 0> <1 1 1> 0.450 140.2
ZrO2 (mp-2858) <1 1 -1> <1 0 1> 0.457 227.3
SrTiO3 (mp-4651) <0 0 1> <1 1 1> 0.460 280.4
Ni (mp-23) <1 1 0> <1 1 0> 0.463 301.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
359 85 25 0 0 0
85 359 25 0 0 0
25 25 550 0 0 0
0 0 0 58 0 0
0 0 0 0 58 0
0 0 0 0 0 137
Compliance Tensor Sij (10-12Pa-1)
3 -0.7 -0.1 0 0 0
-0.7 3 -0.1 0 0 0
-0.1 -0.1 1.8 0 0 0
0 0 0 17.1 0 0
0 0 0 0 17.1 0
0 0 0 0 0 7.3
Shear Modulus GV
126 GPa
Bulk Modulus KV
171 GPa
Shear Modulus GR
94 GPa
Bulk Modulus KR
168 GPa
Shear Modulus GVRH
110 GPa
Bulk Modulus KVRH
170 GPa
Elastic Anisotropy
1.72
Poisson's Ratio
0.23

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
12
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: W_pv O
Final Energy/Atom
-7.5055 eV
Corrected Energy
-218.8792 eV
-218.8792 eV = -180.1320 eV (uncorrected energy) - 26.1060 eV (MP Advanced Correction) - 12.6412 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 32001
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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)