material

WO3
ID:

mp-19033
DOI:

10.17188/1193818

Tags: Tungsten trioxide High pressure experimental phase 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
-2.173 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
6.87 g/cm3

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

Decomposes To
WO3
Band Gap
1.565 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
P21/c [14]
Hall
-P 2ybc
Point Group
2/m
Crystal System
monoclinic

Electronic Structure

Topological data for ICSD ID 14332 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

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.

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0 eV
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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:
No elastic tensor calculated for this material, so elastic energies not avaialable. Sorting by MCIA instead.
substrate material substrate orientation film orientation MCIA† [Å2]
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 51.5
LaAlO3 (mp-2920) <1 0 0> <0 0 1> 147.6
LaAlO3 (mp-2920) <1 0 1> <0 0 1> 147.6
LaAlO3 (mp-2920) <1 1 0> <1 0 0> 126.1
AlN (mp-661) <1 0 0> <0 0 1> 236.1
AlN (mp-661) <1 1 0> <1 0 0> 84.1
AlN (mp-661) <1 1 1> <1 1 1> 332.9
CeO2 (mp-20194) <1 0 0> <0 0 1> 29.5
CeO2 (mp-20194) <1 1 0> <1 0 0> 42.0
CeO2 (mp-20194) <1 1 1> <1 0 0> 210.2
GaAs (mp-2534) <1 0 0> <0 0 1> 265.6
BaF2 (mp-1029) <1 1 0> <1 0 0> 168.2
GaN (mp-804) <0 0 1> <0 0 1> 88.5
GaN (mp-804) <1 0 1> <1 0 0> 252.3
GaN (mp-804) <1 1 1> <1 0 1> 206.0
SiO2 (mp-6930) <1 0 1> <1 0 0> 336.4
KCl (mp-23193) <1 1 0> <1 0 0> 168.2
DyScO3 (mp-31120) <0 1 0> <0 0 1> 88.5
InAs (mp-20305) <1 0 0> <0 0 1> 147.6
InAs (mp-20305) <1 1 0> <1 0 0> 168.2
InAs (mp-20305) <1 1 1> <1 0 0> 336.4
ZnSe (mp-1190) <1 0 0> <0 0 1> 265.6
LiF (mp-1138) <1 0 0> <0 0 1> 147.6
LiF (mp-1138) <1 1 0> <1 0 0> 252.3
Te2W (mp-22693) <0 0 1> <1 0 0> 336.4
YVO4 (mp-19133) <0 0 1> <0 0 1> 265.6
YVO4 (mp-19133) <1 0 1> <1 0 1> 206.0
TePb (mp-19717) <1 1 0> <1 0 0> 126.1
TePb (mp-19717) <1 1 1> <1 0 1> 154.5
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 210.2
GaSe (mp-1943) <0 0 1> <1 1 1> 199.7
GaSe (mp-1943) <1 0 0> <0 0 1> 265.6
LaAlO3 (mp-2920) <1 1 1> <1 0 1> 257.5
AlN (mp-661) <0 0 1> <1 0 1> 51.5
AlN (mp-661) <1 0 1> <0 1 0> 211.0
GaN (mp-804) <1 0 0> <0 0 1> 265.6
GaN (mp-804) <1 1 0> <1 0 0> 84.1
SiO2 (mp-6930) <0 0 1> <1 0 0> 336.4
SiO2 (mp-6930) <1 0 0> <1 0 0> 84.1
SiO2 (mp-6930) <1 1 0> <0 0 1> 236.1
DyScO3 (mp-31120) <0 0 1> <1 0 0> 126.1
DyScO3 (mp-31120) <0 1 1> <1 0 0> 210.2
DyScO3 (mp-31120) <1 1 0> <1 0 0> 126.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 147.6
KTaO3 (mp-3614) <1 1 0> <1 0 0> 252.3
CdS (mp-672) <1 0 1> <1 0 0> 294.3
Te2W (mp-22693) <0 1 0> <1 1 1> 266.3
YVO4 (mp-19133) <1 0 0> <0 1 1> 309.0
YVO4 (mp-19133) <1 1 0> <0 0 1> 324.7
TePb (mp-19717) <1 0 0> <1 0 1> 257.5
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
106 11 50 0 9 0
11 113 16 0 13 0
50 16 161 0 12 0
0 0 0 103 0 -8
9 13 12 0 54 0
0 0 0 -8 0 57
Compliance Tensor Sij (10-12Pa-1)
11.2 -0.5 -3.4 0 -1.0 0
-0.5 9.2 -0.6 0 -2.0 0
-3.4 -0.6 7.4 0 -0.9 0
0 0 0 9.8 0 1.3
-1.0 -2.0 -0.9 0 19.3 0
0 0 0 1.3 0 17.8
Shear Modulus GV
63 GPa
Bulk Modulus KV
59 GPa
Shear Modulus GR
56 GPa
Bulk Modulus KR
53 GPa
Shear Modulus GVRH
59 GPa
Bulk Modulus KVRH
56 GPa
Elastic Anisotropy
0.79
Poisson's Ratio
0.11

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
6.15 0.00 0.02
0.00 6.69 0.00
0.02 0.00 6.82
Dielectric Tensor εij (total)
38.17 0.00 0.47
0.00 170.32 0.00
0.47 0.00 189.79
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
6.55
Polycrystalline dielectric constant εpoly
(total)
132.76
Refractive Index n
2.56
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
MoWO6 (mvc-5693) 0.3824 0.021 3
WO2F (mp-767155) 0.3320 0.053 3
NbO2F (mp-752415) 0.3940 0.062 3
WO2F (mp-767101) 0.2649 0.053 3
WO2F (mp-765195) 0.2508 0.002 3
CoAg3(CN)6 (mp-6573) 0.5281 0.236 4
ErCo(CN)6 (mp-6185) 0.5837 0.034 4
CoH3(CN)6 (mp-570847) 0.7120 0.358 4
CdPd(CN)6 (mp-606650) 0.5639 0.368 4
FeAg3(CN)6 (mp-568663) 0.5227 0.307 4
WO3 (mp-619461) 0.0664 0.001 2
WO3 (mp-636289) 0.2547 0.002 2
WO3 (mp-18773) 0.2538 0.000 2
WO3 (mp-510417) 0.1246 0.001 2
WO3 (mp-19342) 0.1050 0.000 2
Cs2LiCr(CN)6 (mp-570502) 0.7439 0.135 5
Cs2LiCr(CN)6 (mp-540847) 0.6735 0.182 5
Rb2LiCo(CN)6 (mp-15182) 0.7444 0.101 5
Rb2LiFe(CN)6 (mp-17241) 0.7461 0.154 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

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
-7.5094 eV
Corrected Energy
-145.9813 eV
-145.9813 eV = -120.1498 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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ICSD IDs
  • 80056
  • 16080
  • 80057
  • 190632
  • 84848
  • 190630
  • 14332
  • 190631
  • 17003
Submitted by
User remarks:
  • Tungsten oxide - gamma

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)