material

WO3
ID:

mvc-5096
DOI:

10.17188/1321254

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
1.676 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
Pnma [62]
Hall
-P 2ac 2n
Point Group
mmm
Crystal System
orthorhombic
We have not yet calculated a detailed bandstructure for this material

X-Ray Diffraction

    Select radiation source:
  • 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]
SiC (mp-11714) <1 1 0> <0 1 0> 0.016 163.1
SiC (mp-7631) <1 1 0> <0 1 0> 0.021 81.5
TiO2 (mp-2657) <1 0 0> <1 1 1> 0.023 194.6
CdSe (mp-2691) <1 1 0> <0 1 0> 0.029 163.1
GaSb (mp-1156) <1 1 0> <0 1 0> 0.031 163.1
AlN (mp-661) <1 0 1> <0 0 1> 0.032 231.9
SiC (mp-8062) <1 1 0> <0 1 0> 0.035 81.5
ZnO (mp-2133) <1 1 0> <0 1 0> 0.035 122.3
C (mp-48) <0 0 1> <0 1 1> 0.036 100.0
C (mp-66) <1 1 0> <0 1 0> 0.037 163.1
PbSe (mp-2201) <1 1 0> <0 1 0> 0.037 163.1
TePb (mp-19717) <1 1 0> <0 1 0> 0.037 122.3
LaAlO3 (mp-2920) <1 1 0> <0 1 0> 0.040 122.3
SiC (mp-8062) <1 1 1> <0 1 1> 0.041 100.0
YVO4 (mp-19133) <0 0 1> <0 0 1> 0.042 260.9
MgO (mp-1265) <1 0 0> <0 0 1> 0.042 145.0
TiO2 (mp-390) <0 0 1> <0 0 1> 0.043 29.0
TePb (mp-19717) <1 1 1> <0 1 1> 0.043 150.1
AlN (mp-661) <0 0 1> <1 0 1> 0.043 50.4
ZnTe (mp-2176) <1 1 0> <0 1 0> 0.043 163.1
SiC (mp-7631) <0 0 1> <0 1 1> 0.044 50.0
SiC (mp-11714) <0 0 1> <0 1 1> 0.046 50.0
InAs (mp-20305) <1 1 0> <0 1 0> 0.048 163.1
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.049 145.0
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.054 250.1
PbS (mp-21276) <1 0 0> <0 0 1> 0.062 145.0
BaTiO3 (mp-5986) <0 0 1> <0 0 1> 0.062 145.0
WSe2 (mp-1821) <0 0 1> <0 1 1> 0.064 300.1
MoSe2 (mp-1634) <0 0 1> <0 1 1> 0.065 300.1
NaCl (mp-22862) <1 0 0> <0 0 1> 0.070 260.9
CdTe (mp-406) <1 1 0> <0 1 0> 0.071 122.3
SiC (mp-11714) <1 0 0> <0 1 0> 0.071 285.4
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.073 145.0
Te2Mo (mp-602) <1 0 0> <0 1 0> 0.077 163.1
InSb (mp-20012) <1 1 0> <0 1 0> 0.079 122.3
Mg (mp-153) <1 0 1> <0 1 0> 0.079 285.4
LaAlO3 (mp-2920) <0 0 1> <0 1 1> 0.081 50.0
C (mp-66) <1 0 0> <0 0 1> 0.083 116.0
LaAlO3 (mp-2920) <1 1 1> <0 1 1> 0.084 250.1
CdTe (mp-406) <1 1 1> <0 1 1> 0.085 150.1
Te2Mo (mp-602) <0 0 1> <0 1 1> 0.087 100.0
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.092 260.9
InSb (mp-20012) <1 1 1> <0 1 1> 0.094 150.1
KP(HO2)2 (mp-23959) <1 0 0> <0 0 1> 0.097 116.0
Ge3(BiO3)4 (mp-23560) <1 1 0> <0 1 0> 0.098 163.1
LaAlO3 (mp-2920) <1 0 1> <0 1 1> 0.101 150.1
Cu (mp-30) <1 1 0> <0 1 0> 0.104 163.1
Al (mp-134) <1 0 0> <0 0 1> 0.112 145.0
CdWO4 (mp-19387) <1 1 0> <1 1 1> 0.119 324.3
ZnO (mp-2133) <1 0 0> <0 0 1> 0.119 87.0
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
194 -21 51 0 0 0
-21 264 -98 0 0 0
51 -98 158 0 0 0
0 0 0 67 0 0
0 0 0 0 194 0
0 0 0 0 0 57
Compliance Tensor Sij (10-12Pa-1)
5.6 -0.3 -2 0 0 0
-0.3 5 3.2 0 0 0
-2 3.2 9 0 0 0
0 0 0 15 0 0
0 0 0 0 5.2 0
0 0 0 0 0 17.5
Shear Modulus GV
109 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
80 GPa
Bulk Modulus KR
47 GPa
Shear Modulus GVRH
95 GPa
Bulk Modulus KVRH
50 GPa
Elastic Anisotropy
1.97
Poisson's Ratio
-0.08

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ReWO6 (mvc-5120) 0.1355 0.032 3
MoWO6 (mvc-5033) 0.1185 0.038 3
ZrCuF6 (mp-8096) 0.1332 0.009 3
ZrCoF6 (mp-556456) 0.1360 0.076 3
MoIrO6 (mvc-5828) 0.1210 0.020 3
MoO3 (mvc-12752) 0.1747 0.065 2
MnF3 (mp-617230) 0.1254 0.021 2
WO3 (mp-771798) 0.1421 0.005 2
AlF3 (mp-468) 0.1273 0.000 2
ReO3 (mp-755021) 0.2778 0.014 2
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1007/s10853-011-6134-z
The starting materials, pure Ga2O3 and WO3 powders (from Aldrich chemicals/USA) were thermally evaporated alternatively (layer-by-layer) from a tungsten crucibles on clean glass and chemically (using [...]
10.1016/j.apcata.2007.06.021
W-MCM-41 was synthesized via an in situ method according to the literature [9]. 12.4g of cetylpridine bromide (CPBRH2O) was added to 120mL of HCl (5M) to give a mixture. Next 22.4mL of tetraethyl [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition WO3.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA+U
Energy Cutoff
520 eV
# of K-points
None
U Values
W: 6.2 eV
Pseudopotentials
VASP PAW: W_pv O
Final Energy/Atom
-7.5058 eV
Corrected Energy
-145.9245 eV
-145.9245 eV = -120.0930 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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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)