material

WSCl4

ID:

mp-756473

DOI:

10.17188/1290528


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
-1.303 eV

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

Energy Above Hull / Atom
0.003 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
2.83 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
1.955 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 ↑ ↓

  • 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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
CdSe (mp-2691) <1 1 0> <1 1 1> 0.000 109.2
GaSb (mp-1156) <1 1 0> <1 1 1> 0.000 109.2
Al2O3 (mp-1143) <1 0 0> <1 0 -1> 0.000 315.5
GaN (mp-804) <0 0 1> <1 0 -1> 0.001 315.5
DyScO3 (mp-31120) <1 1 0> <1 0 -1> 0.001 315.5
TiO2 (mp-2657) <1 0 0> <1 0 -1> 0.001 236.6
PbSe (mp-2201) <1 1 0> <1 1 1> 0.001 109.2
TbScO3 (mp-31119) <1 1 0> <1 0 -1> 0.001 315.5
SiC (mp-8062) <1 1 0> <1 1 1> 0.001 109.2
C (mp-66) <1 1 0> <1 1 1> 0.001 109.2
WSe2 (mp-1821) <0 0 1> <0 1 0> 0.001 270.1
MoSe2 (mp-1634) <0 0 1> <0 1 0> 0.001 270.1
Cu (mp-30) <1 1 1> <0 1 0> 0.001 270.1
ZnTe (mp-2176) <1 1 0> <1 1 1> 0.001 109.2
MgF2 (mp-1249) <1 1 0> <0 1 1> 0.001 83.1
BN (mp-984) <0 0 1> <0 1 0> 0.001 270.1
Cu (mp-30) <1 1 0> <1 0 1> 0.001 257.4
Mg (mp-153) <0 0 1> <1 -1 1> 0.001 278.8
InAs (mp-20305) <1 1 0> <1 1 1> 0.002 109.2
CdS (mp-672) <1 0 0> <1 0 0> 0.002 314.6
SrTiO3 (mp-4651) <1 1 0> <1 0 -1> 0.002 315.5
BaTiO3 (mp-5986) <1 1 1> <1 -1 -1> 0.002 197.9
C (mp-48) <0 0 1> <0 1 0> 0.003 162.0
YVO4 (mp-19133) <1 0 0> <0 0 1> 0.003 319.3
GdScO3 (mp-5690) <1 1 0> <1 0 -1> 0.003 315.5
Te2Mo (mp-602) <0 0 1> <0 1 -1> 0.003 271.3
WSe2 (mp-1821) <1 0 0> <0 1 -1> 0.003 203.5
Te2Mo (mp-602) <1 1 0> <1 0 0> 0.003 188.7
WSe2 (mp-1821) <1 0 1> <0 1 -1> 0.003 203.5
BN (mp-984) <1 1 0> <1 0 -1> 0.003 236.6
Ga2O3 (mp-886) <1 0 0> <0 1 1> 0.003 166.1
CdTe (mp-406) <1 1 0> <0 1 1> 0.003 249.2
Fe2O3 (mp-24972) <0 0 1> <0 1 0> 0.003 270.1
InSb (mp-20012) <1 1 0> <0 1 1> 0.003 249.2
SrTiO3 (mp-4651) <0 0 1> <1 0 -1> 0.003 157.8
C (mp-66) <1 1 1> <0 1 0> 0.004 270.1
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.004 212.9
Ag (mp-124) <1 1 0> <1 -1 0> 0.004 319.6
LaAlO3 (mp-2920) <0 0 1> <1 0 1> 0.004 257.4
CaCO3 (mp-3953) <0 0 1> <0 1 0> 0.004 270.1
BaTiO3 (mp-5986) <1 0 0> <1 0 -1> 0.004 315.5
BN (mp-984) <1 0 1> <1 -1 -1> 0.004 99.0
YAlO3 (mp-3792) <0 0 1> <1 1 -1> 0.004 276.3
AlN (mp-661) <1 0 1> <0 1 -1> 0.004 271.3
MgF2 (mp-1249) <1 1 1> <0 1 0> 0.004 270.1
ZnO (mp-2133) <1 1 0> <0 1 -1> 0.004 271.3
GaN (mp-804) <1 0 1> <0 0 1> 0.005 319.3
GaSe (mp-1943) <1 0 1> <0 1 0> 0.005 270.1
CdWO4 (mp-19387) <0 0 1> <1 -1 0> 0.005 239.7
ZrO2 (mp-2858) <1 1 -1> <0 1 0> 0.005 270.1
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
2 1 0 0 0 -0
1 2 1 0 -0 -0
0 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)
538.8 57.3 -238.8 629.2 751.9 19.8
57.3 410.9 -78.9 -937.6 -828.5 -88.1
-238.8 -78.9 768.2 644 1149.3 418
629.2 -937.6 644 -1826.5 -3877.1 255.2
751.9 -828.5 1149.3 -3877.1 -1161.7 -41.2
19.8 -88.1 418 255.2 -41.2 1410
Shear Modulus GV
0 GPa
Bulk Modulus KV
1 GPa
Shear Modulus GR
5 GPa
Bulk Modulus KR
1 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
1 GPa
Elastic Anisotropy
-4.35
Poisson's Ratio
-0.24

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
48
U Values
--
Pseudopotentials
VASP PAW: W_pv S Cl
Final Energy/Atom
-4.8766 eV
Corrected Energy
-59.8460 eV
-59.8460 eV = -58.5191 eV (uncorrected energy) - 1.3269 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
User remarks:
  • supplementary compounds from MIT matgen database

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)