material

WCl6

ID:

mp-23178

DOI:

10.17188/1199298

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

Tags: High pressure experimental phase Tungsten hexachloride - beta Tungsten chloride - beta

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
FM
Formation Energy / Atom
-1.362 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
2.89 g/cm3

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

Decomposes To
WCl6
Band Gap
1.744 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
P3m1 [164]
Hall
-P 3 2"
Point Group
3m
Crystal System
trigonal
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]
AlN (mp-661) <0 0 1> <0 0 1> 0.000 110.1
MgF2 (mp-1249) <1 0 1> <1 0 0> 0.001 210.2
TeO2 (mp-2125) <0 0 1> <1 0 1> 0.002 130.5
ZnO (mp-2133) <1 0 1> <1 0 0> 0.003 140.2
BaF2 (mp-1029) <1 1 0> <1 0 0> 0.003 280.3
LaF3 (mp-905) <1 1 0> <1 0 0> 0.004 280.3
Cu (mp-30) <1 1 0> <1 0 0> 0.004 280.3
AlN (mp-661) <1 0 1> <1 0 0> 0.004 70.1
Al (mp-134) <1 0 0> <1 0 1> 0.005 130.5
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.005 130.5
SrTiO3 (mp-4651) <1 0 1> <0 0 1> 0.005 110.1
NaCl (mp-22862) <1 0 0> <1 0 1> 0.005 130.5
KTaO3 (mp-3614) <1 1 1> <0 0 1> 0.006 110.1
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.006 130.5
Te2W (mp-22693) <0 0 1> <1 1 0> 0.006 242.8
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.006 280.3
LiAlO2 (mp-3427) <1 1 0> <1 0 0> 0.006 140.2
GaAs (mp-2534) <1 0 0> <1 0 1> 0.006 130.5
GdScO3 (mp-5690) <0 0 1> <1 0 1> 0.007 130.5
MgF2 (mp-1249) <1 1 0> <1 0 0> 0.007 210.2
Mg (mp-153) <1 0 1> <1 0 0> 0.007 280.3
CsI (mp-614603) <1 1 0> <1 0 1> 0.008 261.0
Ge (mp-32) <1 0 0> <1 0 1> 0.008 130.5
TiO2 (mp-2657) <1 0 1> <1 0 0> 0.008 210.2
BaF2 (mp-1029) <1 0 0> <1 0 0> 0.008 280.3
NdGaO3 (mp-3196) <0 1 1> <1 0 0> 0.008 210.2
PbSe (mp-2201) <1 1 0> <1 0 0> 0.008 280.3
CsI (mp-614603) <1 1 1> <0 0 1> 0.009 110.1
MgAl2O4 (mp-3536) <1 1 0> <1 0 0> 0.009 280.3
NdGaO3 (mp-3196) <1 0 1> <1 0 0> 0.009 210.2
GaSb (mp-1156) <1 1 0> <1 0 0> 0.010 280.3
CdSe (mp-2691) <1 1 0> <1 0 0> 0.011 280.3
Mg (mp-153) <0 0 1> <1 0 0> 0.012 70.1
KCl (mp-23193) <1 0 0> <1 1 0> 0.013 121.4
MoS2 (mp-1434) <0 0 1> <1 0 0> 0.013 70.1
WS2 (mp-224) <0 0 1> <1 0 0> 0.013 70.1
C (mp-48) <1 0 0> <1 0 0> 0.013 210.2
SiC (mp-8062) <1 1 0> <1 0 0> 0.015 140.2
MgF2 (mp-1249) <1 1 1> <1 0 0> 0.016 280.3
KCl (mp-23193) <1 1 0> <1 0 0> 0.019 280.3
SiC (mp-11714) <1 0 1> <1 0 0> 0.023 280.3
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.028 110.1
Te2W (mp-22693) <1 0 0> <1 0 0> 0.029 280.3
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
2 0 1 -0 0 0
0 2 1 0 0 0
1 1 2 0 0 0
-0 0 0 0 0 0
0 0 0 0 0 -0
0 0 0 0 -0 1
Compliance Tensor Sij (10-12Pa-1)
666.5 -74.6 -207 210.5 0 0
-74.6 666.5 -207 -210.5 0 0
-207 -207 642.1 0 0 0
210.5 -210.5 0 3046.8 0 0
0 0 0 0 3046.8 420.9
0 0 0 0 420.9 1482.3
Shear Modulus GV
1 GPa
Bulk Modulus KV
1 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
0 GPa
Bulk Modulus KVRH
1 GPa
Elastic Anisotropy
0.78
Poisson's Ratio
0.29

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
OsOF5 (mp-504576) 0.3934 0.000 3
AsIF12 (mp-555340) 0.4162 0.000 3
OsOF5 (mp-555514) 0.3866 0.002 3
Rh(OF3)2 (mp-19790) 0.5990 0.000 3
Au(OF3)2 (mp-1079378) 0.4845 0.013 3
SbSNF6 (mp-683956) 0.7275 0.096 4
Na2H6PtO6 (mp-632760) 0.7156 0.000 4
Na2Hf(HO)6 (mp-643896) 0.7251 0.018 4
AsS(IF3)2 (mp-557628) 0.6619 0.000 4
SF6 (mp-975) 0.1609 0.002 2
SF6 (mp-8652) 0.1770 0.003 2
TeF6 (mp-1875) 0.1712 0.001 2
WCl6 (mp-571518) 0.1770 0.000 2
UCl6 (mp-23250) 0.1129 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].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Cl W_pv
Final Energy/Atom
-4.2876 eV
Corrected Energy
-90.0398 eV
-90.0398 eV = -90.0398 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 2364
  • 425148
  • 2365
Submitted by
User remarks:
  • High pressure experimental phase
  • Tungsten chloride - beta

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)