material

WSCl4

ID:

mp-27475

DOI:

10.17188/1201695

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

Material Details

Final Magnetic Moment
0.003 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
-1.305 eV

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

Energy Above Hull / Atom
0.002 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
2.80 g/cm3

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

Decomposes To
WS9Cl4 + WCl6 + WS2
Band Gap
1.971 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
P1 [2]
Hall
-P 1
Point Group
1
Crystal System
triclinic

Band Structure

Density of States
Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

sign indicates spin ↑ ↓

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]
WSe2 (mp-1821) <1 0 0> <0 1 1> 0.000 251.2
TbScO3 (mp-31119) <1 1 0> <1 -1 0> 0.000 253.7
GaP (mp-2490) <1 0 0> <0 1 0> 0.000 271.8
DyScO3 (mp-31120) <1 1 0> <1 -1 0> 0.001 253.7
BN (mp-984) <0 0 1> <0 1 -1> 0.001 203.3
C (mp-66) <1 0 0> <0 1 -1> 0.001 203.3
CaF2 (mp-2741) <1 0 0> <0 1 0> 0.001 271.8
GaAs (mp-2534) <1 1 0> <0 1 0> 0.001 326.2
ZnSe (mp-1190) <1 1 0> <0 1 0> 0.001 326.2
YAlO3 (mp-3792) <1 1 0> <1 -1 0> 0.001 169.2
BN (mp-984) <1 0 1> <0 0 1> 0.001 160.1
LiGaO2 (mp-5854) <1 0 1> <0 1 0> 0.001 271.8
MoSe2 (mp-1634) <1 0 1> <1 0 0> 0.002 261.2
Ge (mp-32) <1 1 0> <0 1 0> 0.002 326.2
LiNbO3 (mp-3731) <1 1 0> <1 1 -1> 0.002 255.3
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.002 271.8
BaTiO3 (mp-5986) <1 0 0> <0 1 0> 0.002 271.8
Ni (mp-23) <1 0 0> <1 0 0> 0.002 261.2
BaTiO3 (mp-5986) <0 0 1> <1 -1 0> 0.002 253.7
Si (mp-149) <1 0 0> <0 1 0> 0.002 271.8
BN (mp-984) <1 0 0> <1 0 0> 0.002 195.9
CeO2 (mp-20194) <1 0 0> <0 1 0> 0.002 271.8
GaTe (mp-542812) <1 0 0> <0 1 0> 0.003 271.8
CeO2 (mp-20194) <1 1 0> <1 -1 -1> 0.003 292.9
TiO2 (mp-2657) <1 0 1> <1 1 -1> 0.003 255.3
Si (mp-149) <1 1 0> <1 -1 -1> 0.003 292.9
GdScO3 (mp-5690) <1 1 0> <1 -1 0> 0.003 253.7
InSb (mp-20012) <1 1 0> <0 1 1> 0.003 251.2
MgF2 (mp-1249) <1 1 0> <0 1 -1> 0.003 203.3
Cu (mp-30) <1 1 0> <1 1 0> 0.003 256.0
GaN (mp-804) <1 0 0> <0 0 1> 0.003 320.1
LiGaO2 (mp-5854) <0 1 1> <1 1 0> 0.004 85.3
CdTe (mp-406) <1 1 0> <0 1 1> 0.004 251.2
Mg (mp-153) <1 1 0> <1 -1 -1> 0.004 292.9
LiF (mp-1138) <1 1 1> <0 0 1> 0.004 320.1
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.004 266.8
KCl (mp-23193) <1 1 1> <1 0 1> 0.004 281.2
CdS (mp-672) <1 1 1> <1 0 0> 0.004 261.2
ZnO (mp-2133) <1 1 1> <1 -1 0> 0.004 253.7
LiGaO2 (mp-5854) <0 1 0> <0 1 0> 0.004 163.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.004 213.4
Bi2Se3 (mp-541837) <1 0 0> <1 1 0> 0.005 256.0
InP (mp-20351) <1 1 0> <0 1 -1> 0.005 203.3
GaN (mp-804) <1 1 0> <1 -1 -1> 0.005 292.9
Mg (mp-153) <1 0 1> <0 0 1> 0.005 320.1
CdWO4 (mp-19387) <1 1 1> <1 0 0> 0.005 261.2
PbS (mp-21276) <1 1 0> <0 1 -1> 0.005 203.3
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.005 320.1
C (mp-48) <1 1 0> <1 0 -1> 0.005 294.8
AlN (mp-661) <1 0 0> <1 -1 0> 0.005 253.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
3 1 1 -0 0 0
1 2 1 -0 0 0
1 1 2 0 0 0
-0 -0 0 1 0 0
0 0 0 0 0 -0
0 0 0 0 -0 1
Compliance Tensor Sij (10-12Pa-1)
508.3 -224.9 -145.8 10.8 62.4 14.5
-224.9 1144.9 -198.5 822.8 -823.1 -455.4
-145.8 -198.5 768 -30 -474.2 -16.7
10.8 822.8 -30 2683.5 -1564.2 -843
62.4 -823.1 -474.2 -1564.2 3856.3 692.6
14.5 -455.4 -16.7 -843 692.6 1248.5
Shear Modulus GV
1 GPa
Bulk Modulus KV
1 GPa
Shear Modulus GR
0 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
1 GPa
Bulk Modulus KVRH
1 GPa
Elastic Anisotropy
3.51
Poisson's Ratio
0.27

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
VF5 (mp-766786) 0.6652 0.037 2
VF5 (mp-766154) 0.6518 0.031 2
VF5 (mp-765928) 0.6161 0.032 2
Mo3S4 (mp-2164) 0.7324 0.066 2
FeS (mp-22652) 0.6738 0.172 2
WSBr4 (mp-561582) 0.6094 0.003 3
CrOF4 (mp-765105) 0.5275 0.086 3
WSCl4 (mp-572970) 0.5247 0.002 3
MoCl4O (mp-505000) 0.5689 0.018 3
WSCl4 (mp-756473) 0.3632 0.003 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
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: S Cl W_pv
Final Energy/Atom
-4.8780 eV
Corrected Energy
-59.8628 eV
-59.8628 eV = -58.5359 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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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)