material

WO3

ID:

mp-19342

DOI:

10.17188/1194348


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
-2.185 eV

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

Energy Above Hull / Atom
< 0.001 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
1.356 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
Pbcn [60]
Hall
-P 2n 2ab
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]
TbScO3 (mp-31119) <0 0 1> <0 1 1> 0.002 252.5
BN (mp-984) <1 1 1> <1 1 0> 0.012 169.4
BN (mp-984) <0 0 1> <1 1 1> 0.016 103.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.018 296.9
GaAs (mp-2534) <1 0 0> <0 0 1> 0.018 296.9
KTaO3 (mp-3614) <1 1 0> <0 1 1> 0.019 252.5
GaSe (mp-1943) <0 0 1> <0 1 1> 0.021 252.5
CeO2 (mp-20194) <1 1 0> <0 1 1> 0.023 84.2
Au (mp-81) <1 0 0> <0 0 1> 0.023 296.9
Si (mp-149) <1 1 0> <0 1 1> 0.024 84.2
Al (mp-134) <1 1 0> <0 1 1> 0.024 252.5
DyScO3 (mp-31120) <0 0 1> <0 1 1> 0.025 252.5
Ge (mp-32) <1 0 0> <0 0 1> 0.027 296.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.027 59.4
Si (mp-149) <1 0 0> <0 0 1> 0.029 59.4
C (mp-48) <0 0 1> <0 0 1> 0.029 296.9
BaF2 (mp-1029) <1 1 0> <0 1 1> 0.036 168.3
BN (mp-984) <1 1 0> <0 1 1> 0.039 168.3
MgO (mp-1265) <1 0 0> <0 0 1> 0.040 237.5
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.040 178.1
SiC (mp-7631) <1 0 1> <0 0 1> 0.041 237.5
Ag (mp-124) <1 0 0> <0 0 1> 0.042 296.9
Cu (mp-30) <1 0 0> <0 0 1> 0.043 118.7
LiF (mp-1138) <1 0 0> <0 0 1> 0.044 296.9
Al (mp-134) <1 0 0> <0 0 1> 0.054 296.9
SiC (mp-7631) <1 0 0> <0 0 1> 0.058 237.5
TiO2 (mp-390) <1 0 0> <0 0 1> 0.058 296.9
GdScO3 (mp-5690) <0 0 1> <0 1 1> 0.060 252.5
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.083 296.9
Cu (mp-30) <1 1 0> <0 1 1> 0.084 168.3
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.097 296.9
NaCl (mp-22862) <1 0 0> <0 0 1> 0.110 296.9
TiO2 (mp-2657) <1 0 1> <0 1 1> 0.114 252.5
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.120 296.9
InSb (mp-20012) <1 1 0> <0 1 1> 0.121 252.5
NdGaO3 (mp-3196) <0 1 0> <0 1 1> 0.122 84.2
ZnO (mp-2133) <1 1 1> <0 1 1> 0.124 252.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.125 59.4
CdTe (mp-406) <1 1 0> <0 1 1> 0.138 252.5
GaP (mp-2490) <1 1 0> <0 1 1> 0.148 84.2
BN (mp-984) <1 0 0> <0 0 1> 0.160 59.4
NdGaO3 (mp-3196) <0 1 1> <1 1 1> 0.160 103.4
SiC (mp-8062) <1 0 0> <1 0 0> 0.167 300.6
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.167 59.4
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.181 103.4
LiF (mp-1138) <1 1 0> <1 0 1> 0.201 253.5
CaF2 (mp-2741) <1 1 0> <0 1 1> 0.206 84.2
InAs (mp-20305) <1 0 0> <0 0 1> 0.232 296.9
NdGaO3 (mp-3196) <1 1 0> <0 0 1> 0.234 59.4
LaAlO3 (mp-2920) <1 1 0> <0 1 1> 0.245 252.5
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) 0.3285 0.019 3
WO2F (mp-767101) 0.3039 0.057 3
WO2F (mp-765195) 0.2515 0.011 3
CaZrF6 (mp-1025456) 0.3649 0.000 3
LiVF6 (mp-765966) 0.3706 0.000 3
CoAg3(CN)6 (mp-6573) 0.5415 0.243 4
ErCo(CN)6 (mp-6185) 0.5479 0.041 4
CoH3(CN)6 (mp-570847) 0.7356 0.358 4
CdPd(CN)6 (mp-606650) 0.5484 0.378 4
FeAg3(CN)6 (mp-568663) 0.5477 0.315 4
WO3 (mp-619461) 0.0697 0.001 2
WO3 (mp-565994) 0.2304 0.001 2
WO3 (mp-510417) 0.1205 0.001 2
WO3 (mp-566278) 0.2310 0.000 2
WO3 (mp-19033) 0.1050 0.001 2
Cs2LiCr(CN)6 (mp-540847) 0.6967 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
-7.5104 eV
Corrected Energy
-292.3255 eV
Uncorrected energy = -240.3335 eV Composition-based energy adjustment (-0.687 eV/atom x 24.0 atoms) = -16.4880 eV Composition-based energy adjustment (-4.438 eV/atom x 8.0 atoms) = -35.5040 eV Corrected energy = -292.3255 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)