material

WO3

ID:

mp-636284


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
NM
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
6.64 g/cm3

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

Decomposes To
WO3
Band Gap
1.309 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
Cmcm [63]
Hall
-C 2c 2
Point Group
mmm
Crystal System
orthorhombic

Electronic Structure

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

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]
GaP (mp-2490) <1 0 0> <0 0 1> 0.018 30.2
TbScO3 (mp-31119) <0 0 1> <1 0 0> 0.018 126.6
BN (mp-984) <0 0 1> <1 0 1> 0.029 103.8
LiF (mp-1138) <1 0 0> <0 0 1> 0.032 150.9
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.046 211.1
WS2 (mp-224) <0 0 1> <1 0 0> 0.046 211.1
C (mp-48) <0 0 1> <0 0 1> 0.049 211.3
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.051 90.6
C (mp-48) <1 0 0> <1 1 1> 0.057 133.8
MoSe2 (mp-1634) <1 1 0> <1 1 1> 0.058 267.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.060 30.2
WS2 (mp-224) <1 1 0> <1 0 1> 0.066 155.7
KTaO3 (mp-3614) <1 1 0> <1 0 0> 0.079 253.3
GdScO3 (mp-5690) <0 0 1> <1 0 0> 0.080 126.6
Si (mp-149) <1 0 0> <0 0 1> 0.084 30.2
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.092 30.2
DyScO3 (mp-31120) <0 0 1> <1 0 0> 0.098 126.6
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.099 42.2
GaN (mp-804) <1 0 0> <0 0 1> 0.101 271.7
Si (mp-149) <1 1 0> <1 0 0> 0.104 42.2
Al (mp-134) <1 1 0> <1 0 0> 0.104 253.3
CdS (mp-672) <1 0 1> <0 0 1> 0.106 362.3
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.108 168.9
SiO2 (mp-6930) <1 1 0> <0 0 1> 0.118 241.5
BN (mp-984) <1 1 0> <1 0 0> 0.119 168.9
LiGaO2 (mp-5854) <0 0 1> <1 0 0> 0.121 84.4
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.124 337.7
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.125 337.7
GaTe (mp-542812) <1 0 0> <1 0 1> 0.149 311.4
CdS (mp-672) <1 0 0> <1 0 1> 0.152 259.5
InAs (mp-20305) <1 0 0> <0 0 1> 0.152 150.9
SiC (mp-7631) <1 0 1> <1 1 0> 0.157 238.8
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.180 150.9
LiNbO3 (mp-3731) <0 0 1> <1 0 1> 0.188 311.4
Te2Mo (mp-602) <0 0 1> <1 0 1> 0.190 155.7
Fe2O3 (mp-24972) <0 0 1> <1 0 0> 0.191 295.5
Cu (mp-30) <1 1 1> <1 0 0> 0.212 295.5
Cu (mp-30) <1 1 0> <1 0 0> 0.219 168.9
WS2 (mp-224) <1 1 1> <1 0 1> 0.222 155.7
MoSe2 (mp-1634) <1 0 0> <1 0 0> 0.224 253.3
Cu (mp-30) <1 0 0> <1 1 0> 0.256 119.4
SiC (mp-8062) <1 0 0> <0 0 1> 0.264 150.9
Mg (mp-153) <0 0 1> <1 0 1> 0.268 51.9
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.274 253.3
MgAl2O4 (mp-3536) <1 0 0> <0 0 1> 0.282 271.7
ZrO2 (mp-2858) <0 1 0> <1 0 1> 0.299 311.4
TiO2 (mp-2657) <1 0 1> <1 0 1> 0.306 51.9
InSb (mp-20012) <1 1 0> <1 0 0> 0.308 126.6
DyScO3 (mp-31120) <0 1 0> <1 0 1> 0.318 259.5
Ga2O3 (mp-886) <1 0 -1> <0 0 1> 0.319 150.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

A full elastic tensor has not been calculated for this material. Registered users can view statistical-learning-based predictions of this material's bulk and shear moduli.

Once you have registered you can also "vote" for full calculation of this material's elastic properties.

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
WO2F (mp-767155) 0.2318 0.019 3
WO2F (mp-767101) 0.2959 0.057 3
WO2F (mp-765195) 0.2324 0.011 3
CaZrF6 (mp-1025456) 0.3189 0.000 3
CaPbF6 (mp-20463) 0.3138 0.000 3
CoAg3(CN)6 (mp-6573) 0.5495 0.243 4
ErCo(CN)6 (mp-6185) 0.6147 0.041 4
CdPd(CN)6 (mp-606650) 0.5874 0.378 4
FeAg3(CN)6 (mp-568663) 0.5670 0.315 4
WO3 (mp-715923) 0.2335 0.002 2
WO3 (mp-565994) 0.2180 0.001 2
WO3 (mp-510417) 0.1626 0.001 2
WO3 (mp-19342) 0.2310 0.000 2
WO3 (mp-566278) 0.0560 0.000 2
Cs2LiCr(CN)6 (mp-540847) 0.7276 0.135 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

Two kinds of WO3 powders (referred to as WO3(PA) and WO3(C)) were prepared from W metal and H2O2. W metal powder (0.0226mol, Araido Material Co.) was completely dissolved in aqueous H2O2 (0.507mol, [...]
Two different procedures were used for preparation of hydrated zirconia. According to procedure 1, hydrated zirconia (denoted as HZ-1) was prepared by hydrolysis of 0.3M solution of zirconyl chloride [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition WO3.

Text computed by synthesisproject.org.

Calculation Summary

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
-7.5086 eV
Corrected Energy
-73.0665 eV
Uncorrected energy = -60.0685 eV Composition-based energy adjustment (-0.687 eV/atom x 6.0 atoms) = -4.1220 eV Composition-based energy adjustment (-4.438 eV/atom x 2.0 atoms) = -8.8760 eV Corrected energy = -73.0665 eV

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)