material

WO3

ID:

mp-715469

DOI:

10.17188/1287046


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
-2.183 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
1.116 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
4/mmm
Crystal System
cubic

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]
CeO2 (mp-20194) <1 1 0> <1 1 0> 0.004 42.2
CeO2 (mp-20194) <1 0 0> <1 0 0> 0.004 29.8
Si (mp-149) <1 1 0> <1 1 0> 0.006 42.2
Si (mp-149) <1 0 0> <1 0 0> 0.007 29.8
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.007 313.3
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> 0.025 103.4
LaF3 (mp-905) <0 0 1> <1 1 1> 0.034 180.9
MgAl2O4 (mp-3536) <1 1 0> <1 1 0> 0.038 189.9
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.046 134.3
BN (mp-984) <1 1 0> <1 1 0> 0.049 168.8
MgO (mp-1265) <1 1 0> <1 1 0> 0.050 232.1
DyScO3 (mp-31120) <1 1 1> <1 0 0> 0.051 283.5
LiF (mp-1138) <1 1 0> <1 1 0> 0.052 189.9
LiF (mp-1138) <1 0 0> <1 0 0> 0.062 134.3
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.072 168.8
LiAlO2 (mp-3427) <1 0 0> <1 1 0> 0.077 295.4
Ni (mp-23) <1 1 0> <1 1 0> 0.077 189.9
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.078 63.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.098 232.1
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.105 77.5
TbScO3 (mp-31119) <1 0 1> <1 0 0> 0.106 223.8
SiO2 (mp-6930) <1 1 0> <1 1 0> 0.125 189.9
ZrO2 (mp-2858) <1 1 -1> <1 1 0> 0.135 316.5
Te2W (mp-22693) <1 0 0> <1 1 0> 0.135 295.4
Ge (mp-32) <1 1 0> <1 1 0> 0.137 189.9
Ge (mp-32) <1 0 0> <1 0 0> 0.164 134.3
DyScO3 (mp-31120) <1 0 1> <1 0 0> 0.172 223.8
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.178 63.3
TeO2 (mp-2125) <1 0 1> <1 0 0> 0.179 313.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.185 63.3
GdScO3 (mp-5690) <1 0 1> <1 0 0> 0.205 223.8
WS2 (mp-224) <1 0 1> <1 1 0> 0.208 274.3
TiO2 (mp-2657) <1 0 0> <1 0 0> 0.208 164.1
TiO2 (mp-390) <1 1 1> <1 0 0> 0.218 164.1
Cu (mp-30) <1 1 0> <1 1 0> 0.229 168.8
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.232 126.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.263 180.9
GaAs (mp-2534) <1 1 0> <1 1 0> 0.270 189.9
WS2 (mp-224) <1 1 0> <1 1 0> 0.270 232.1
NdGaO3 (mp-3196) <0 1 0> <1 1 0> 0.273 42.2
Cu (mp-30) <1 0 0> <1 0 0> 0.275 119.4
Al2O3 (mp-1143) <1 0 0> <1 0 0> 0.280 253.6
AlN (mp-661) <0 0 1> <1 1 1> 0.282 25.8
Te2W (mp-22693) <0 1 0> <1 0 0> 0.294 268.6
GaP (mp-2490) <1 1 0> <1 1 0> 0.305 42.2
ZrO2 (mp-2858) <1 1 0> <1 0 0> 0.309 283.5
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.314 84.4
InSb (mp-20012) <1 1 1> <1 1 1> 0.320 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
12
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: W_pv O
Final Energy/Atom
-7.5095 eV
Corrected Energy
-72.9917 eV
-72.9917 eV = -60.0759 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
  • 108651
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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)