material

WS2
ID:

mp-9813
DOI:

10.17188/1316324

Tags: Tungstenite-3R Tungsten sulfide (1/2)

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
NM
Formation Energy / Atom
-1.261 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
6.56 g/cm3

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

Decomposes To
Stable
Band Gap
1.618 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
R3m [160]
Hall
R 3 2"
Point Group
3m
Crystal System
trigonal

Electronic Structure

Topological data for ICSD ID 202367 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

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]
WS2 (mp-224) <0 0 1> <0 0 1> 0.000 8.8
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.000 8.8
MoS2 (mp-1434) <1 0 0> <1 0 0> 0.000 68.2
MoS2 (mp-1434) <1 1 0> <1 1 0> 0.000 118.1
MoS2 (mp-1434) <1 1 1> <1 1 1> 0.000 118.4
MoS2 (mp-1434) <1 0 1> <1 0 1> 0.000 68.7
WS2 (mp-224) <1 0 0> <1 0 0> 0.000 136.3
BaF2 (mp-1029) <1 1 1> <0 0 1> 0.000 273.4
MoSe2 (mp-1634) <0 0 1> <0 0 1> 0.009 114.6
WSe2 (mp-1821) <0 0 1> <0 0 1> 0.009 114.6
YVO4 (mp-19133) <1 0 0> <1 0 0> 0.009 136.3
Mg (mp-153) <1 0 0> <1 0 0> 0.010 68.2
MgO (mp-1265) <1 1 1> <0 0 1> 0.010 220.5
InP (mp-20351) <1 1 1> <0 0 1> 0.015 61.7
Mg (mp-153) <0 0 1> <0 0 1> 0.016 8.8
NaCl (mp-22862) <1 1 1> <0 0 1> 0.017 167.6
BN (mp-984) <1 0 1> <0 0 1> 0.019 220.5
WS2 (mp-224) <1 1 1> <0 0 1> 0.029 79.4
CdWO4 (mp-19387) <0 1 1> <1 0 1> 0.032 206.2
CdS (mp-672) <0 0 1> <0 0 1> 0.038 61.7
LiF (mp-1138) <1 1 1> <0 0 1> 0.046 114.6
Ge(Bi3O5)4 (mp-23352) <1 1 1> <0 0 1> 0.051 185.2
MgAl2O4 (mp-3536) <1 1 1> <0 0 1> 0.058 114.6
GaP (mp-2490) <1 0 0> <0 0 1> 0.059 211.6
GdScO3 (mp-5690) <0 0 1> <0 0 1> 0.064 158.7
GaSe (mp-1943) <0 0 1> <0 0 1> 0.065 114.6
ZnO (mp-2133) <1 1 1> <0 0 1> 0.069 282.2
GaN (mp-804) <1 0 0> <1 0 0> 0.083 68.2
CaF2 (mp-2741) <1 0 0> <0 0 1> 0.085 211.6
CsI (mp-614603) <1 1 1> <0 0 1> 0.093 105.8
LiAlO2 (mp-3427) <1 1 0> <0 0 1> 0.094 141.1
PbS (mp-21276) <1 1 1> <0 0 1> 0.097 61.7
ZrO2 (mp-2858) <1 0 -1> <0 0 1> 0.104 326.3
ZnTe (mp-2176) <1 0 0> <0 0 1> 0.107 308.7
TbScO3 (mp-31119) <0 0 1> <0 0 1> 0.115 158.7
LiGaO2 (mp-5854) <0 1 1> <0 0 1> 0.116 343.9
Te2W (mp-22693) <0 0 1> <0 0 1> 0.118 246.9
InAs (mp-20305) <1 0 0> <0 0 1> 0.122 308.7
TiO2 (mp-2657) <1 0 0> <0 0 1> 0.125 167.6
NdGaO3 (mp-3196) <0 1 1> <0 0 1> 0.127 52.9
BaTiO3 (mp-5986) <1 0 1> <0 0 1> 0.128 326.3
LiNbO3 (mp-3731) <0 0 1> <0 0 1> 0.131 167.6
YAlO3 (mp-3792) <0 1 1> <0 0 1> 0.137 335.1
Mg (mp-153) <1 1 1> <0 0 1> 0.153 149.9
Al (mp-134) <1 1 1> <0 0 1> 0.155 114.6
Bi2Se3 (mp-541837) <0 0 1> <0 0 1> 0.155 61.7
LiGaO2 (mp-5854) <0 0 1> <0 0 1> 0.171 141.1
TiO2 (mp-390) <1 0 1> <0 0 1> 0.191 361.6
GaN (mp-804) <0 0 1> <0 0 1> 0.195 8.8
Si (mp-149) <1 1 0> <0 0 1> 0.207 211.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
194 43 0 0 0 0
43 194 0 0 0 0
0 0 2 0 0 0
0 0 0 0 0 0
0 0 0 0 0 0
0 0 0 0 0 76
Compliance Tensor Sij (10-12Pa-1)
5.4 -1.2 -1.1 0.0 0.0 -0.0
-1.2 5.4 -1.1 -0.0 -0.0 -0.0
-1.1 -1.1 585.9 -0.0 0.0 0.0
0.0 -0.0 -0.0 3098.4 -0.0 -0.0
-0.0 -0.0 0.0 -0.0 3098.4 0.1
-0.0 -0.0 0.0 -0.0 0.1 13.2
Shear Modulus GV
38 GPa
Bulk Modulus KV
53 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
2 GPa
Shear Modulus GVRH
20 GPa
Bulk Modulus KVRH
27 GPa
Elastic Anisotropy
294.55
Poisson's Ratio
0.21

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.00000 -0.00201 -0.36359
-0.36359 0.36359 0.00000 -0.00201 0.00000 0.00000
0.00000 0.00000 -0.00556 0.00000 0.00000 0.00000
Piezoelectric Modulus ‖eij‖max
0.51420 C/m2
Crystallographic Direction vmax
-0.00000
1.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
12.04 0.00 -0.00
0.00 12.04 0.00
-0.00 0.00 3.63
Dielectric Tensor εij (total)
12.08 0.00 -0.00
0.00 12.08 0.00
-0.00 0.00 3.63
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
9.24
Polycrystalline dielectric constant εpoly
(total)
9.26
Refractive Index n
3.04
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Te8Mo3W (mp-1030155) 0.3461 0.006 3
Te4MoW (mp-1030106) 0.3457 0.013 3
MoW3Se8 (mp-1028823) 0.3454 0.063 3
Te4MoW (mp-1028594) 0.3458 0.013 3
MoWSe4 (mp-1028514) 0.3451 0.125 3
MoW3(SeS)4 (mp-1030536) 0.3596 0.076 4
MoW3(SeS)4 (mp-1028855) 0.3606 0.093 4
Mo3W(SeS)4 (mp-1026927) 0.3567 0.059 4
Mo3W(Se3S)2 (mp-1027729) 0.3598 0.056 4
MoW(SeS)2 (mp-1080170) 0.3512 0.060 4
TaSe2 (mp-7926) 0.0809 0.004 2
NbSe2 (mp-571133) 0.0810 0.000 2
TaSe2 (mp-1019276) 0.0807 0.004 2
TaSe2 (mp-7834) 0.0682 0.000 2
MoS2 (mp-1434) 0.0120 0.000 2
Te4Mo3W(SeS)2 (mp-1030450) 0.4571 0.082 5
Te4Mo3W(SeS)2 (mp-1030284) 0.4593 0.098 5
Te2MoWSeS (mp-1029213) 0.4580 0.083 5
Te4MoW3(SeS)2 (mp-1028626) 0.4632 0.111 5
Te2MoWSeS (mp-1028471) 0.4645 0.138 5
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Synthesis Descriptions

10.1002/cnma.201600188
First, 0.7g WO3, 1.4g S and 0.3g Super P carbon black were mixed by ball-milling at 300rpm (rotation per minute) for 6h under Ar atmosphere. Then 1g mixture was placed in the center of the tube [...]
10.1016/j.apsusc.2012.09.051
WS2 particles, as solid lubricant, were incorporated in electroless nickelphosphorous to produce a new composite coating with enhanced tribological properties. Coating deposition was carried out in a [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition WS2.

Text computed by synthesisproject.org.

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: W_pv S
Final Energy/Atom
-7.8956 eV
Corrected Energy
-24.6929 eV
Uncorrected energy = -23.6869 eV Composition-based energy adjustment (-0.503 eV/atom x 2.0 atoms) = -1.0060 eV Corrected energy = -24.6929 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 202367
  • 651393
Submitted by
User remarks:
  • Tungsten(IV) sulfide - 3R
  • Tungstenite 3R

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)