material

Cs2WCl6

ID:

mp-30234

DOI:

10.17188/1204646


Tags: Dicesium hexachlorotungstate(IV)

Material Details

Final Magnetic Moment
2.002 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
-1.802 eV

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

Energy Above Hull / Atom
0.000 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
3.70 g/cm3

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

Decomposes To
Stable
Band Gap
0.000 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 409674 from Topological Materials Database
Topological Classification
SM*
Subclassification
ESFD
Crossing Type
Point
* Semimetal
Enforced Semimetal with Fermi point Degeneracy

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]
Ag (mp-124) <1 0 0> <1 0 0> 0.000 224.5
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.004 112.3
Au (mp-81) <1 0 0> <1 0 0> 0.005 224.5
LiGaO2 (mp-5854) <1 1 0> <1 1 1> 0.006 194.4
Cu (mp-30) <1 0 0> <1 0 0> 0.009 224.5
SiO2 (mp-6930) <0 0 1> <1 1 1> 0.011 194.4
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.015 224.5
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.015 112.3
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.017 158.8
Ge3(BiO3)4 (mp-23560) <1 1 1> <1 1 1> 0.017 194.4
YAlO3 (mp-3792) <0 0 1> <1 0 0> 0.021 112.3
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.024 158.8
TiO2 (mp-390) <1 0 1> <1 1 0> 0.028 158.8
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.030 112.3
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.034 158.8
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.036 112.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.038 224.5
GaTe (mp-542812) <1 0 0> <1 0 0> 0.039 224.5
KP(HO2)2 (mp-23959) <0 1 0> <1 0 0> 0.041 224.5
AlN (mp-661) <1 1 1> <1 0 0> 0.042 112.3
CdTe (mp-406) <1 0 0> <1 0 0> 0.043 224.5
InAs (mp-20305) <1 1 0> <1 1 0> 0.045 158.8
ZrO2 (mp-2858) <1 0 0> <1 0 0> 0.046 112.3
InAs (mp-20305) <1 1 1> <1 1 1> 0.046 194.4
ZnTe (mp-2176) <1 1 0> <1 1 0> 0.050 158.8
ZnTe (mp-2176) <1 1 1> <1 1 1> 0.051 194.4
SiC (mp-7631) <1 1 0> <1 1 0> 0.066 158.8
Te2W (mp-22693) <0 1 0> <1 1 0> 0.103 158.8
Ga2O3 (mp-886) <1 0 1> <1 0 0> 0.123 224.5
Ge(Bi3O5)4 (mp-23352) <1 0 0> <1 0 0> 0.285 112.3
Ge(Bi3O5)4 (mp-23352) <1 1 0> <1 1 0> 0.310 158.8
Ge(Bi3O5)4 (mp-23352) <1 1 1> <1 1 1> 0.319 194.4
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
11 7 7 0 0 0
7 11 7 0 0 0
7 7 11 0 0 0
0 0 0 5 0 0
0 0 0 0 5 0
0 0 0 0 0 5
Compliance Tensor Sij (10-12Pa-1)
171.7 -65.8 -65.8 0 0 0
-65.8 171.7 -65.8 0 0 0
-65.8 -65.8 171.7 0 0 0
0 0 0 200.8 0 0
0 0 0 0 200.8 0
0 0 0 0 0 200.8
Shear Modulus GV
4 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
3 GPa
Bulk Modulus KR
8 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
8 GPa
Elastic Anisotropy
0.95
Poisson's Ratio
0.31

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Rb2MnCl6 (mp-571648) 0.0164 0.000 3
Cs2TaCl6 (mp-569885) 0.0052 0.000 3
Cs2MoCl6 (mp-570990) 0.0009 0.000 3
Mn(NCl3)2 (mp-1079655) 0.0130 0.897 3
Te(NCl3)2 (mp-1079878) 0.0139 1.013 3
Cs4TlSbCl12 (mp-650007) 0.6408 0.000 4
Cs4BiSbCl12 (mp-23583) 0.7272 0.000 4
LiMgH6Ir (mp-866640) 0.4497 0.000 4
Rb19O3 (mp-779582) 0.6707 0.043 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: Cs_sv W_pv Cl
Final Energy/Atom
-4.2771 eV
Corrected Energy
-38.4936 eV
-38.4936 eV = -38.4936 eV (uncorrected energy)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 409674
Submitted by
User remarks:
  • Dicesium hexachlorotungstate(IV)

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)