material

WS2

ID:

mp-224

DOI:

10.17188/1197614


Tags: Tungstenite 2H Tungsten(IV) sulfide - 2H

Material Details

Final Magnetic Moment
0.001 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
-1.264 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
6.58 g/cm3

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

Decomposes To
Stable
Band Gap
1.563 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
P63/mmc [194]
Hall
-P 6c 2c
Point Group
6/mmm
Crystal System
hexagonal

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%)

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]
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.000 235.5
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.000 135.9
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 8.8
MoS2 (mp-1434) <1 1 1> <1 1 0> 0.000 235.5
MoS2 (mp-1434) <1 0 1> <1 0 0> 0.000 135.9
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.000 273.3
NdGaO3 (mp-3196) <1 1 0> <1 1 0> 0.003 314.0
GdScO3 (mp-5690) <0 1 0> <1 1 0> 0.003 314.0
TiO2 (mp-2657) <1 0 1> <1 1 0> 0.003 78.5
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.003 157.0
CaF2 (mp-2741) <1 0 0> <1 1 0> 0.006 157.0
Mg (mp-153) <1 0 0> <1 0 0> 0.006 135.9
MgO (mp-1265) <1 1 1> <0 0 1> 0.009 220.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.010 114.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.010 114.6
InP (mp-20351) <1 1 1> <0 0 1> 0.014 61.7
Mg (mp-153) <0 0 1> <0 0 1> 0.015 8.8
NaCl (mp-22862) <1 1 1> <0 0 1> 0.018 167.5
BN (mp-984) <1 0 1> <0 0 1> 0.021 220.4
NdGaO3 (mp-3196) <1 1 1> <1 0 0> 0.023 135.9
InSb (mp-20012) <1 1 0> <1 1 1> 0.033 315.9
ZnO (mp-2133) <1 1 1> <1 1 0> 0.036 157.0
CdS (mp-672) <0 0 1> <0 0 1> 0.036 61.7
CdTe (mp-406) <1 1 0> <1 1 1> 0.041 315.9
CsI (mp-614603) <1 0 0> <1 1 0> 0.042 314.0
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.049 185.2
LiF (mp-1138) <1 1 1> <0 0 1> 0.049 114.6
YVO4 (mp-19133) <1 0 1> <1 0 0> 0.051 135.9
Te2W (mp-22693) <0 1 1> <1 1 0> 0.051 235.5
GaP (mp-2490) <1 0 0> <0 0 1> 0.061 211.6
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.061 114.6
GaSe (mp-1943) <0 0 1> <0 0 1> 0.062 114.6
SrTiO3 (mp-4651) <0 0 1> <1 1 0> 0.074 157.0
GaN (mp-804) <1 0 0> <1 0 0> 0.084 135.9
Te2W (mp-22693) <1 1 1> <1 0 1> 0.085 230.8
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.093 141.1
CsI (mp-614603) <1 1 1> <0 0 1> 0.097 105.8
PbS (mp-21276) <1 1 1> <0 0 1> 0.101 61.7
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.105 308.6
Te2W (mp-22693) <0 0 1> <0 0 1> 0.115 246.9
TbScO3 (mp-31119) <0 1 0> <1 1 0> 0.117 314.0
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.117 343.9
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.119 157.0
InAs (mp-20305) <1 0 0> <0 0 1> 0.120 308.6
SrTiO3 (mp-4651) <1 1 0> <1 1 0> 0.121 314.0
TbScO3 (mp-31119) <0 1 1> <1 0 0> 0.123 317.2
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.126 52.9
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.128 167.5
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.129 326.2
SrTiO3 (mp-4651) <1 1 1> <1 0 0> 0.136 135.9
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
196 43 -1 0 0 -0
43 196 -1 0 0 0
-1 -1 0 0 0 -0
0 0 0 1 0 0
0 0 0 0 1 0
-0 0 -0 0 0 76
Compliance Tensor Sij (10-12Pa-1)
5.4 -1.2 8.2 0 0 0
-1.2 5.4 8.2 0 0 0
8.2 8.2 2678.1 0 0 0
0 0 0 1614.5 0 0
0 0 0 0 1614.5 0
0 0 0 0 0 13.1
Shear Modulus GV
39 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
0 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
27 GPa
Elastic Anisotropy
402.59
Poisson's Ratio
0.20

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
12.05 0.00 -0.00
-0.00 12.05 -0.00
-0.00 -0.00 3.66
Dielectric Tensor εij (total)
12.13 -0.00 -0.00
-0.00 12.14 -0.00
-0.00 -0.00 3.67
Polycrystalline dielectric constant εpoly
(electronic contribution)
9.25
Polycrystalline dielectric constant εpoly
(total)
9.31
Refractive Index n
3.04
Potentially ferroelectric?
True

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
24
U Values
--
Pseudopotentials
VASP PAW: W_pv S
Final Energy/Atom
-7.8932 eV
Corrected Energy
-50.0131 eV
-50.0131 eV = -47.3593 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


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ICSD IDs
  • 56014
  • 84181
  • 202366
Submitted by

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)