material

WO3

ID:

mp-716509

DOI:

10.17188/1287080


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
-2.059 eV

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

Energy Above Hull / Atom
0.125 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
4.85 g/cm3

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

Decomposes To
WO3
Band Gap
2.479 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
P1 [1]
Hall
P 1
Point Group
1
Crystal System
triclinic

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]
MoS2 (mp-1434) <0 0 1> <0 1 1> 0.025 185.1
WS2 (mp-224) <0 0 1> <0 1 1> 0.025 185.1
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.030 228.9
InP (mp-20351) <1 1 1> <0 1 1> 0.036 185.1
Mg (mp-153) <0 0 1> <0 1 1> 0.037 185.1
CdS (mp-672) <0 0 1> <0 1 1> 0.057 92.6
BaTiO3 (mp-5986) <1 1 1> <1 0 0> 0.063 228.9
GaAs (mp-2534) <1 0 0> <0 1 0> 0.065 298.7
TiO2 (mp-2657) <1 0 0> <1 -1 0> 0.067 206.9
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 1 1> 0.069 185.1
ZnSe (mp-1190) <1 0 0> <0 1 0> 0.071 298.7
Ge (mp-32) <1 0 0> <0 1 0> 0.077 298.7
C (mp-66) <1 0 0> <1 0 1> 0.078 191.9
Al2O3 (mp-1143) <0 0 1> <0 1 1> 0.083 277.7
PbS (mp-21276) <1 1 0> <1 0 0> 0.089 152.6
LiF (mp-1138) <1 0 0> <0 1 0> 0.112 149.4
C (mp-66) <1 1 0> <1 0 0> 0.116 305.2
MgO (mp-1265) <1 1 0> <1 0 0> 0.124 76.3
BN (mp-984) <1 1 1> <1 -1 1> 0.129 237.0
PbSe (mp-2201) <1 0 0> <1 0 -1> 0.129 273.8
GaN (mp-804) <1 0 1> <1 -1 -1> 0.138 115.1
TiO2 (mp-390) <1 0 0> <1 0 -1> 0.140 182.6
PbS (mp-21276) <1 1 1> <0 1 1> 0.141 185.1
MgF2 (mp-1249) <1 1 1> <0 0 1> 0.147 271.4
BaTiO3 (mp-5986) <1 0 0> <0 0 1> 0.152 217.1
GaSb (mp-1156) <1 0 0> <1 0 -1> 0.159 273.8
BaF2 (mp-1029) <1 0 0> <1 0 -1> 0.166 273.8
Bi2Se3 (mp-541837) <0 0 1> <0 1 1> 0.172 92.6
YVO4 (mp-19133) <1 0 0> <0 1 1> 0.179 92.6
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.181 228.9
Al (mp-134) <1 0 0> <0 1 0> 0.190 149.4
CdSe (mp-2691) <1 0 0> <1 0 -1> 0.190 273.8
Te2W (mp-22693) <0 0 1> <1 1 -1> 0.192 241.4
Au (mp-81) <1 1 0> <0 0 1> 0.198 271.4
CdWO4 (mp-19387) <0 1 1> <0 0 1> 0.210 162.9
InP (mp-20351) <1 1 0> <1 0 0> 0.234 152.6
WSe2 (mp-1821) <1 0 0> <1 0 0> 0.239 152.6
TiO2 (mp-390) <0 0 1> <1 0 0> 0.240 228.9
AlN (mp-661) <1 0 1> <1 0 1> 0.245 287.8
Mg (mp-153) <1 1 0> <1 0 0> 0.249 228.9
LaF3 (mp-905) <0 0 1> <0 1 1> 0.261 92.6
BN (mp-984) <1 0 1> <1 0 -1> 0.262 182.6
Ag (mp-124) <1 1 0> <0 0 1> 0.269 271.4
ZrO2 (mp-2858) <1 0 0> <1 0 1> 0.288 287.8
GaSe (mp-1943) <0 0 1> <0 0 1> 0.296 217.1
LiAlO2 (mp-3427) <1 1 0> <0 1 1> 0.296 92.6
YVO4 (mp-19133) <1 0 1> <0 1 1> 0.316 277.7
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 0 0> 0.320 152.6
LaF3 (mp-905) <1 1 0> <0 1 1> 0.329 92.6
WS2 (mp-224) <1 0 1> <0 0 1> 0.333 325.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
136 23 102 0 -24 -0
23 262 41 0 8 -0
102 41 151 0 18 -0
0 0 0 71 -0 27
-24 8 18 -0 82 0
-0 -0 -0 27 0 41
Compliance Tensor Sij (10-12Pa-1)
19.8 0.3 -14.5 0 9.1 0
0.3 4 -1.3 0 0 0
-14.5 -1.3 17.8 0 -8.1 0
0 0 0 18.9 0 -12.5
9.1 0 -8.1 0 16.8 0
0 0 0 -12.5 0 32.9
Shear Modulus GV
64 GPa
Bulk Modulus KV
98 GPa
Shear Modulus GR
35 GPa
Bulk Modulus KR
95 GPa
Shear Modulus GVRH
49 GPa
Bulk Modulus KVRH
97 GPa
Elastic Anisotropy
4.30
Poisson's Ratio
0.28

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
-7.3859 eV
Corrected Energy
-504.0192 eV
-504.0192 eV = -413.6090 eV (uncorrected energy) - 60.9140 eV (MP Advanced Correction) - 29.4962 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • ordering of disordered crystal

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)