material

WO3

ID:

mp-559122


Tags: Tungsten oxide

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
-2.174 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
6.65 g/cm3

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

Decomposes To
WO3
Band Gap
1.256 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
P421m [113]
Hall
P 4 2ab
Point Group
42m
Crystal System
tetragonal

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]
BN (mp-984) <1 1 1> <1 1 0> 0.003 169.9
MoSe2 (mp-1634) <1 1 0> <1 0 1> 0.016 266.1
CeO2 (mp-20194) <1 1 0> <1 0 0> 0.029 210.3
SiC (mp-7631) <1 0 1> <0 0 1> 0.030 237.4
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.031 212.4
Si (mp-149) <1 1 0> <1 0 0> 0.035 210.3
Al (mp-134) <1 1 0> <1 1 0> 0.052 254.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 0.056 59.4
C (mp-48) <0 0 1> <0 0 1> 0.061 296.8
Si (mp-149) <1 0 0> <0 0 1> 0.063 59.4
SiO2 (mp-6930) <1 1 0> <1 0 1> 0.076 332.6
Cu (mp-30) <1 0 0> <0 0 1> 0.077 118.7
Te2W (mp-22693) <0 0 1> <1 0 0> 0.079 330.4
BN (mp-984) <1 1 0> <1 0 1> 0.089 66.5
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.091 254.9
MgO (mp-1265) <1 1 0> <1 0 0> 0.100 330.4
LiGaO2 (mp-5854) <1 0 1> <0 0 1> 0.108 178.1
Cu (mp-30) <1 1 1> <1 1 0> 0.115 339.8
MoSe2 (mp-1634) <1 1 1> <1 0 1> 0.117 266.1
Ni (mp-23) <1 1 1> <1 0 0> 0.119 360.4
DyScO3 (mp-31120) <0 1 1> <1 1 0> 0.120 212.4
YAlO3 (mp-3792) <1 0 1> <0 0 1> 0.132 296.8
TiO2 (mp-390) <1 1 1> <1 1 1> 0.144 219.0
GaP (mp-2490) <1 1 1> <1 0 0> 0.146 210.3
MgAl2O4 (mp-3536) <1 0 0> <1 0 0> 0.158 270.3
CaF2 (mp-2741) <1 1 1> <1 0 0> 0.166 210.3
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.169 127.4
C (mp-48) <1 1 0> <1 0 1> 0.175 66.5
LiF (mp-1138) <1 0 0> <1 0 0> 0.179 270.3
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.180 127.4
BN (mp-984) <0 0 1> <1 0 0> 0.190 270.3
LiGaO2 (mp-5854) <0 1 0> <1 0 0> 0.200 300.4
BaF2 (mp-1029) <1 1 0> <1 1 0> 0.207 169.9
Te2W (mp-22693) <0 1 1> <1 1 1> 0.213 292.0
CaCO3 (mp-3953) <1 1 0> <1 0 0> 0.213 150.2
SiC (mp-7631) <1 0 0> <0 0 1> 0.221 237.4
C (mp-48) <1 0 0> <1 0 1> 0.233 133.0
TiO2 (mp-390) <1 1 0> <1 1 0> 0.233 212.4
Te2W (mp-22693) <0 1 0> <1 0 1> 0.249 266.1
TbScO3 (mp-31119) <0 1 1> <1 1 0> 0.250 212.4
SiC (mp-11714) <1 1 0> <1 1 1> 0.251 219.0
NdGaO3 (mp-3196) <0 1 0> <1 0 0> 0.270 210.3
Mg (mp-153) <1 1 1> <1 1 0> 0.277 297.3
Ge (mp-32) <1 0 0> <1 0 0> 0.287 270.3
Si (mp-149) <1 1 1> <1 0 0> 0.290 210.3
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.293 127.4
CeO2 (mp-20194) <1 1 1> <1 0 0> 0.301 210.3
GdScO3 (mp-5690) <0 1 0> <0 0 1> 0.306 178.1
ZnO (mp-2133) <0 0 1> <1 0 0> 0.327 180.2
WSe2 (mp-1821) <1 1 1> <1 0 1> 0.330 266.1
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.

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 -0.01221 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.03814 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.03814
Piezoelectric Modulus ‖eijmax
0.03814 C/m2
Crystallographic Direction vmax
0.00000
0.00000
1.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
5.96 0.00 0.00
0.00 6.63 0.00
0.00 0.00 6.63
Dielectric Tensor εij (total)
31.12 0.00 0.00
0.00 133.52 0.00
0.00 0.00 133.52
Polycrystalline dielectric constant εpoly
(electronic contribution)
6.41
Polycrystalline dielectric constant εpoly
(total)
99.39
Refractive Index n
2.53
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Mo5(O4F)3 (mp-705844) 0.3430 0.001 3
WO2F (mp-767155) 0.3346 0.053 3
WO2F (mp-765195) 0.3241 0.002 3
CaZrF6 (mp-1025456) 0.3643 0.000 3
LiVF6 (mp-765966) 0.3703 0.000 3
CoAg3(CN)6 (mp-6573) 0.6122 0.236 4
ErCo(CN)6 (mp-6185) 0.5579 0.034 4
CdPd(CN)6 (mp-606650) 0.6134 0.368 4
FeAg3(CN)6 (mp-568663) 0.6381 0.307 4
WO3 (mp-636289) 0.2180 0.002 2
WO3 (mp-510417) 0.2503 0.001 2
WO3 (mp-19342) 0.2304 0.000 2
WO3 (mp-566278) 0.2063 0.000 2
WO3 (mp-19443) 0.1598 0.000 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

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
-7.5100 eV
Corrected Energy
-146.1558 eV
Uncorrected energy = -120.1598 eV Composition-based energy adjustment (-0.687 eV/atom x 12.0 atoms) = -8.2440 eV Composition-based energy adjustment (-4.438 eV/atom x 4.0 atoms) = -17.7520 eV Corrected energy = -146.1558 eV

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 86144
Submitted by
User remarks:
  • Tungsten oxide

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)