material

WO3

ID:

mp-771798

DOI:

10.17188/1300851


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
0.005 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
6.97 g/cm3

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

Decomposes To
WO3
Band Gap
1.399 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
Im3 [204]
Hall
-I 2 2 3
Point Group
m3
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]
GaSb (mp-1156) <1 1 0> <1 1 0> 0.000 164.1
TiO2 (mp-390) <0 0 1> <1 0 0> 0.000 58.0
CdSe (mp-2691) <1 1 0> <1 1 0> 0.001 164.1
PbSe (mp-2201) <1 1 0> <1 1 0> 0.002 164.1
C (mp-48) <0 0 1> <1 1 1> 0.003 100.5
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.008 290.0
NaCl (mp-22862) <1 0 0> <1 0 0> 0.012 290.0
PbS (mp-21276) <1 0 0> <1 0 0> 0.014 290.0
BaTiO3 (mp-5986) <0 0 1> <1 0 0> 0.015 290.0
LaAlO3 (mp-2920) <1 1 0> <1 1 0> 0.017 246.1
SiC (mp-8062) <1 1 1> <1 1 1> 0.020 100.5
SiC (mp-8062) <1 1 0> <1 1 0> 0.021 82.0
C (mp-66) <1 1 0> <1 1 0> 0.025 164.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.027 246.1
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.029 100.5
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.029 290.0
C (mp-66) <1 0 0> <1 0 0> 0.031 116.0
CdTe (mp-406) <1 1 0> <1 1 0> 0.035 246.1
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.039 164.1
InSb (mp-20012) <1 1 0> <1 1 0> 0.044 246.1
InAs (mp-20305) <1 1 0> <1 1 0> 0.047 164.1
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.063 290.0
Al (mp-134) <1 0 0> <1 0 0> 0.064 290.0
Cu (mp-30) <1 1 0> <1 1 0> 0.072 164.1
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.074 232.0
BaTiO3 (mp-5986) <1 1 0> <1 0 0> 0.086 290.0
Cu (mp-30) <1 0 0> <1 0 0> 0.089 116.0
Ag (mp-124) <1 0 0> <1 0 0> 0.089 290.0
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.095 116.0
MgO (mp-1265) <1 0 0> <1 0 0> 0.095 232.0
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.124 246.1
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.133 164.1
Te2Mo (mp-602) <1 0 0> <1 1 0> 0.140 164.1
ZnO (mp-2133) <1 1 0> <1 1 0> 0.140 246.1
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.146 290.0
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.147 164.1
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.164 116.0
DyScO3 (mp-31120) <0 1 0> <1 0 0> 0.167 174.0
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.168 232.0
BN (mp-984) <1 1 0> <1 1 0> 0.174 164.1
InP (mp-20351) <1 0 0> <1 0 0> 0.187 290.0
LiF (mp-1138) <1 0 0> <1 0 0> 0.212 290.0
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.217 246.1
TbScO3 (mp-31119) <0 1 0> <1 0 0> 0.219 174.0
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.225 290.0
Au (mp-81) <1 0 0> <1 0 0> 0.261 232.0
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.275 290.0
LaAlO3 (mp-2920) <1 0 0> <1 0 0> 0.281 290.0
GaAs (mp-2534) <1 0 0> <1 0 0> 0.282 290.0
SiC (mp-7631) <1 0 0> <1 0 0> 0.295 232.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
237 -45 -45 0 0 -0
-45 237 -45 -0 0 0
-45 -45 237 -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)
4.6 1.1 1.1 0 0 0
1.1 4.6 1.1 0 0 0
1.1 1.1 4.6 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
97 GPa
Bulk Modulus KV
49 GPa
Shear Modulus GR
85 GPa
Bulk Modulus KR
49 GPa
Shear Modulus GVRH
91 GPa
Bulk Modulus KVRH
49 GPa
Elastic Anisotropy
0.68
Poisson's Ratio
-0.08

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
7
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: W_pv O
Final Energy/Atom
-7.5058 eV
Corrected Energy
-145.9240 eV
-145.9240 eV = -120.0925 eV (uncorrected energy) - 17.4040 eV (MP Advanced Correction) - 8.4275 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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User remarks:
  • supplementary compounds from MIT matgen database

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)