material

WCl4O

ID:

mp-32541

DOI:

10.17188/1206300

Warnings: [?]
  1. Large change in a lattice parameter during relaxation.

Tags: High pressure experimental phase

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
-1.382 eV

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

Energy Above Hull / Atom
0.163 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
3.30 g/cm3

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

Decomposes To
WCl6 + WO3
Band Gap
2.335 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
I4 [79]
Hall
I 4
Point Group
4
Crystal System
tetragonal
We have not yet calculated a detailed bandstructure for this material

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]
InP (mp-20351) <1 0 0> <0 0 1> 0.000 177.0
BaTiO3 (mp-5986) <1 1 1> <1 0 1> 0.000 287.3
MgF2 (mp-1249) <0 0 1> <0 0 1> 0.000 88.5
InSb (mp-20012) <1 0 0> <0 0 1> 0.000 88.5
CdTe (mp-406) <1 0 0> <0 0 1> 0.001 88.5
NdGaO3 (mp-3196) <1 0 1> <0 0 1> 0.002 265.6
C (mp-66) <1 1 0> <1 0 1> 0.002 287.3
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.003 287.3
Au (mp-81) <1 0 0> <0 0 1> 0.003 88.5
PbS (mp-21276) <1 0 0> <0 0 1> 0.003 177.0
Cu (mp-30) <1 0 0> <1 0 0> 0.004 182.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.004 182.8
SiC (mp-11714) <1 0 0> <1 0 1> 0.004 95.8
YVO4 (mp-19133) <1 1 0> <1 0 1> 0.004 191.6
CdS (mp-672) <1 0 1> <1 0 0> 0.005 292.5
Fe2O3 (mp-24972) <1 0 0> <1 0 1> 0.005 287.3
Te2Mo (mp-602) <0 0 1> <1 1 0> 0.005 206.9
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.006 182.8
Ag (mp-124) <1 1 1> <1 1 0> 0.006 206.9
CdWO4 (mp-19387) <0 0 1> <1 0 0> 0.006 182.8
SiO2 (mp-6930) <1 0 1> <1 0 1> 0.006 287.3
TePb (mp-19717) <1 0 0> <0 0 1> 0.007 88.5
NdGaO3 (mp-3196) <1 0 0> <1 0 0> 0.008 219.4
YAlO3 (mp-3792) <1 1 1> <1 0 1> 0.009 191.6
MgF2 (mp-1249) <1 0 0> <1 1 1> 0.009 102.5
GaP (mp-2490) <1 1 0> <1 0 0> 0.009 219.4
GaN (mp-804) <0 0 1> <1 0 1> 0.009 287.3
AlN (mp-661) <0 0 1> <1 0 0> 0.010 256.0
SiC (mp-8062) <1 0 0> <1 0 0> 0.012 292.5
LiTaO3 (mp-3666) <1 0 0> <1 0 1> 0.012 287.3
Mg (mp-153) <1 1 1> <1 0 0> 0.013 329.1
LaF3 (mp-905) <1 1 0> <1 0 0> 0.013 182.8
LaF3 (mp-905) <1 0 1> <1 1 1> 0.013 205.0
CaF2 (mp-2741) <1 1 0> <1 0 0> 0.014 219.4
CaCO3 (mp-3953) <1 0 1> <1 0 0> 0.014 182.8
Ga2O3 (mp-886) <1 0 0> <1 1 0> 0.015 310.3
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.015 310.3
MgO (mp-1265) <1 1 0> <1 0 0> 0.016 329.1
C (mp-48) <1 1 0> <1 0 0> 0.016 292.5
Au (mp-81) <1 1 1> <1 1 0> 0.017 206.9
YAlO3 (mp-3792) <0 1 1> <1 0 1> 0.017 95.8
GaP (mp-2490) <1 0 0> <1 1 0> 0.017 206.9
LiGaO2 (mp-5854) <0 1 1> <1 0 0> 0.018 256.0
Fe2O3 (mp-24972) <1 0 1> <1 0 1> 0.018 287.3
LaAlO3 (mp-2920) <0 0 1> <1 0 0> 0.018 256.0
LiNbO3 (mp-3731) <1 0 0> <1 0 1> 0.019 287.3
C (mp-48) <1 0 0> <1 1 0> 0.020 206.9
GaN (mp-804) <1 1 0> <1 0 1> 0.020 287.3
CaF2 (mp-2741) <1 1 1> <0 0 1> 0.023 265.6
GaP (mp-2490) <1 1 1> <0 0 1> 0.023 265.6
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
68 1 1 -0 0 0
1 1 1 -0 0 0
1 1 1 0 -0 -0
-0 -0 0 2 -0 0
0 0 -0 -0 0 -0
0 0 -0 0 -0 0
Compliance Tensor Sij (10-12Pa-1)
14.8 -3.9 -3.9 0 0 0
-3.9 1006.5 -565.5 163.5 0 0
-3.9 -565.5 1006.5 -163.5 0 0
0 163.5 -163.5 615 0 0
0 0 0 0 2095.5 0
0 0 0 0 0 2095.5
Shear Modulus GV
5 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
5 GPa
Elastic Anisotropy
43.62
Poisson's Ratio
0.25

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
K5Au(IO)2 (mp-558332) 0.6928 0.000 4
BiF5 (mp-27743) 0.5913 0.000 2
WO3 (mp-32777) 0.5383 0.005 2
WO3 (mp-19033) 0.5924 0.000 2
WO3 (mp-19342) 0.5732 0.000 2
WO3 (mp-19283) 0.5406 0.000 2
WBr4O (mp-32536) 0.5026 0.158 3
NaSbF6 (mp-5955) 0.6678 0.000 3
CaTiF6 (mp-27315) 0.6624 0.000 3
WO2F (mp-765195) 0.6354 0.012 3
WO2F (mp-767101) 0.6649 0.014 3
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

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: O Cl W_pv
Final Energy/Atom
-4.3579 eV
Corrected Energy
-31.2006 eV
-31.2006 eV = -26.1473 eV (uncorrected energy) - 4.3510 eV (MP Advanced Correction) - 0.7023 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 25519
  • 426524
Submitted by
User remarks:
  • Tungsten oxide tetrachloride
  • High pressure experimental phase

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)