material

WO3

ID:

mp-559175

DOI:

10.17188/1270710


Tags: 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
Non-magnetic
Formation Energy / Atom
-2.178 eV

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

Energy Above Hull / Atom
0.006 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
6.12 g/cm3

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

Decomposes To
WO3
Band Gap
1.140 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
P6/mmm [191]
Hall
-P 6 2
Point Group
6/mmm
Crystal System
hexagonal

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]
TiO2 (mp-390) <1 1 0> <1 1 1> 0.017 210.1
Te2Mo (mp-602) <0 0 1> <0 0 1> 0.028 341.7
InP (mp-20351) <1 0 0> <1 0 1> 0.033 283.9
SiO2 (mp-6930) <0 0 1> <0 0 1> 0.036 195.3
BN (mp-984) <1 0 0> <1 0 0> 0.039 58.0
Au (mp-81) <1 0 0> <1 0 1> 0.044 227.1
LiGaO2 (mp-5854) <1 1 0> <1 0 0> 0.062 145.0
BN (mp-984) <0 0 1> <0 0 1> 0.066 48.8
C (mp-48) <0 0 1> <0 0 1> 0.068 146.5
BaTiO3 (mp-5986) <1 1 1> <1 1 0> 0.072 200.9
Ge3(BiO3)4 (mp-23560) <1 1 1> <0 0 1> 0.078 195.3
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.084 195.3
Ag (mp-124) <1 0 0> <1 0 1> 0.103 227.1
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.104 341.7
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.106 341.7
TeO2 (mp-2125) <1 0 0> <1 0 1> 0.107 283.9
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.118 203.0
Te2W (mp-22693) <0 0 1> <1 0 0> 0.126 290.0
YAlO3 (mp-3792) <1 0 0> <1 0 0> 0.138 203.0
SiO2 (mp-6930) <1 1 1> <1 0 0> 0.178 319.0
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.179 195.3
Al (mp-134) <1 1 1> <0 0 1> 0.179 195.3
Al2O3 (mp-1143) <1 0 0> <1 1 0> 0.183 251.2
BaTiO3 (mp-5986) <1 1 0> <1 0 1> 0.187 283.9
SiO2 (mp-6930) <1 0 0> <1 1 0> 0.198 251.2
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.202 251.2
MgO (mp-1265) <1 1 0> <1 0 0> 0.231 203.0
GaN (mp-804) <0 0 1> <1 0 1> 0.235 170.4
TeO2 (mp-2125) <0 0 1> <1 0 0> 0.237 261.0
Al (mp-134) <1 1 0> <1 1 0> 0.268 301.4
TePb (mp-19717) <1 1 0> <0 0 1> 0.281 244.1
PbS (mp-21276) <1 0 0> <1 0 1> 0.285 283.9
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.299 261.0
LiGaO2 (mp-5854) <1 0 0> <1 0 0> 0.303 319.0
Al2O3 (mp-1143) <0 0 1> <1 0 1> 0.303 283.9
InAs (mp-20305) <1 1 1> <0 0 1> 0.305 195.3
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.321 301.4
ZnTe (mp-2176) <1 1 1> <0 0 1> 0.347 195.3
SiC (mp-11714) <1 0 1> <1 0 0> 0.362 261.0
Ni (mp-23) <1 1 1> <0 0 1> 0.383 146.5
CaCO3 (mp-3953) <0 0 1> <0 0 1> 0.388 195.3
KP(HO2)2 (mp-23959) <1 0 1> <1 1 1> 0.388 140.1
NdGaO3 (mp-3196) <1 0 0> <1 1 0> 0.390 301.4
ZrO2 (mp-2858) <1 1 1> <1 0 0> 0.403 261.0
CdWO4 (mp-19387) <0 1 0> <1 0 0> 0.415 261.0
KP(HO2)2 (mp-23959) <1 1 0> <1 1 1> 0.425 140.1
Ni (mp-23) <1 1 0> <1 1 0> 0.427 301.4
C (mp-66) <1 1 1> <0 0 1> 0.436 195.3
DyScO3 (mp-31120) <0 1 1> <1 1 1> 0.439 210.1
AlN (mp-661) <1 0 0> <1 0 0> 0.441 232.0
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
359 85 25 0 0 -0
85 359 25 0 0 -0
25 25 550 0 0 -0
0 0 0 58 -0 0
0 0 0 -0 58 0
-0 -0 -0 0 0 137
Compliance Tensor Sij (10-12Pa-1)
3 -0.7 -0.1 0 0 0
-0.7 3 -0.1 0 0 0
-0.1 -0.1 1.8 0 0 0
0 0 0 17.1 0 0
0 0 0 0 17.1 0
0 0 0 0 0 7.3
Shear Modulus GV
126 GPa
Bulk Modulus KV
171 GPa
Shear Modulus GR
94 GPa
Bulk Modulus KR
169 GPa
Shear Modulus GVRH
110 GPa
Bulk Modulus KVRH
170 GPa
Elastic Anisotropy
1.72
Poisson's Ratio
0.23

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ReWO6 (mvc-5120) 0.4366 0.032 3
MoWO6 (mvc-5033) 0.4266 0.038 3
ZrCuF6 (mp-8096) 0.4215 0.009 3
ZrCuF6 (mp-654791) 0.4124 0.009 3
ZrCoF6 (mp-556456) 0.4203 0.076 3
AlF3 (mp-555026) 0.2227 0.005 2
AlF3 (mp-559871) 0.3340 0.001 2
MnF3 (mp-765234) 0.2793 0.021 2
WO3 (mp-32662) 0.3485 0.004 2
WO3 (mp-32777) 0.2997 0.005 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

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 [...]
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
-7.5055 eV
Corrected Energy
-218.8792 eV
-218.8792 eV = -180.1320 eV (uncorrected energy) - 26.1060 eV (MP Advanced Correction) - 12.6412 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 32001
Submitted by
User remarks:
  • High pressure experimental phase
  • 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)