material

Li2WS4

ID:

mp-867695

DOI:

10.17188/1312114


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
-1.231 eV

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

Energy Above Hull / Atom
0.036 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
2.70 g/cm3

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

Decomposes To
LiS4 + Li2S + WS2
Band Gap
1.931 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
P42m [111]
Hall
P 4 2
Point Group
42m
Crystal System
tetragonal

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]
LiGaO2 (mp-5854) <1 0 0> <1 1 0> 0.002 140.4
Al (mp-134) <1 0 0> <0 0 1> 0.002 147.4
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.002 327.5
DyScO3 (mp-31120) <0 0 1> <1 1 0> 0.003 93.6
YVO4 (mp-19133) <1 1 0> <1 1 0> 0.004 327.5
BN (mp-984) <1 0 0> <1 0 0> 0.005 231.6
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.005 99.2
TiO2 (mp-390) <1 1 0> <1 0 0> 0.006 264.6
C (mp-48) <1 0 0> <1 0 0> 0.007 231.6
ZnSe (mp-1190) <1 0 0> <0 0 1> 0.007 294.7
Cu (mp-30) <1 0 0> <1 0 1> 0.008 198.1
KTaO3 (mp-3614) <1 0 0> <0 0 1> 0.009 147.4
WSe2 (mp-1821) <1 1 0> <1 0 0> 0.009 264.6
TbScO3 (mp-31119) <0 0 1> <1 1 0> 0.010 93.6
SiC (mp-7631) <1 1 0> <1 0 0> 0.010 165.4
WS2 (mp-224) <1 1 0> <1 0 0> 0.010 231.6
SiC (mp-11714) <1 1 0> <1 0 0> 0.010 165.4
MoS2 (mp-1434) <1 1 0> <1 0 0> 0.011 231.6
LiAlO2 (mp-3427) <1 0 1> <1 0 1> 0.012 297.1
LiAlO2 (mp-3427) <1 1 1> <1 0 0> 0.013 165.4
GaAs (mp-2534) <1 0 0> <0 0 1> 0.014 294.7
ZrO2 (mp-2858) <1 1 0> <1 1 1> 0.014 119.1
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.015 198.5
TiO2 (mp-390) <1 1 1> <1 1 0> 0.015 327.5
ZnO (mp-2133) <0 0 1> <1 0 0> 0.015 297.7
Ni (mp-23) <1 1 1> <1 0 0> 0.016 231.6
ZnSe (mp-1190) <1 1 1> <1 0 1> 0.016 346.6
NaCl (mp-22862) <1 0 0> <0 0 1> 0.017 294.7
Ni (mp-23) <1 0 0> <1 0 0> 0.018 231.6
SiC (mp-7631) <1 1 1> <1 0 0> 0.019 165.4
MoS2 (mp-1434) <1 1 1> <1 0 0> 0.019 231.6
WS2 (mp-224) <0 0 1> <1 1 0> 0.020 140.4
MoS2 (mp-1434) <0 0 1> <1 1 0> 0.020 140.4
KP(HO2)2 (mp-23959) <0 0 1> <1 1 1> 0.021 297.7
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.021 73.7
LiGaO2 (mp-5854) <0 0 1> <1 1 0> 0.021 140.4
C (mp-48) <1 1 0> <1 1 0> 0.022 327.5
SrTiO3 (mp-4651) <1 0 1> <1 0 0> 0.022 264.6
CdS (mp-672) <1 0 1> <1 1 1> 0.023 297.7
Bi2Te3 (mp-34202) <0 0 1> <1 0 0> 0.023 330.8
TeO2 (mp-2125) <1 0 1> <1 1 1> 0.024 238.2
GdScO3 (mp-5690) <0 1 0> <1 0 0> 0.025 132.3
C (mp-48) <0 0 1> <1 0 0> 0.025 231.6
Mg (mp-153) <0 0 1> <1 1 0> 0.025 140.4
KCl (mp-23193) <1 0 0> <0 0 1> 0.026 331.6
MgAl2O4 (mp-3536) <1 0 0> <1 0 1> 0.027 198.1
Ga2O3 (mp-886) <1 1 1> <1 0 0> 0.028 165.4
GdScO3 (mp-5690) <0 0 1> <1 1 0> 0.029 93.6
ZnO (mp-2133) <1 1 0> <1 1 0> 0.030 93.6
Ge (mp-32) <1 0 0> <0 0 1> 0.030 294.7
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
4 0 0 0 0 0
0 32 1 0 0 0
0 1 32 0 0 0
0 0 0 3 0 0
0 0 0 0 0 0
0 0 0 0 0 0
Compliance Tensor Sij (10-12Pa-1)
253.4 -3.2 -3.2 0 0 0
-3.2 31.3 -1 0 0 0
-3.2 -1 31.3 0 0 0
0 0 0 321.5 0 0
0 0 0 0 3090 0
0 0 0 0 0 3090
Shear Modulus GV
5 GPa
Bulk Modulus KV
8 GPa
Shear Modulus GR
1 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
3 GPa
Bulk Modulus KVRH
6 GPa
Elastic Anisotropy
32.17
Poisson's Ratio
0.28

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 0.00000 0.05311 0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 -0.00474 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 -0.00474
Piezoelectric Modulus ‖eijmax
0.05311 C/m2
Crystallographic Direction vmax
1.00000
0.00000
0.00000

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.18 0.00 0.00
0.00 3.27 0.00
0.00 0.00 3.27
Dielectric Tensor εij (total)
3.50 0.00 0.00
0.00 4.34 0.00
0.00 0.00 4.34
Polycrystalline dielectric constant εpoly
(electronic contribution)
3.24
Polycrystalline dielectric constant εpoly
(total)
4.06
Refractive Index n
1.80
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Li2WS4 (mp-753195) 0.3216 0.031 3
Ag2PS3 (mp-558469) 0.6312 0.002 3
Zn2SiO4 (mp-556163) 0.6249 0.026 3
Rb2Zn3O4 (mp-29606) 0.5724 0.000 3
K2Zn3O4 (mp-28371) 0.6079 0.000 3
LiCoPO4 (mp-863860) 0.5290 0.066 4
LiFePO4 (mp-773320) 0.5395 0.068 4
Ba2Li3NbN4 (mp-567658) 0.5470 0.006 4
Ba2Li3TaN4 (mp-573677) 0.5482 0.000 4
LiMnPO4 (mp-761545) 0.5517 0.077 4
GeAs (mp-9548) 0.6256 0.000 2
SiAs2 (mp-978553) 0.5334 0.000 2
GeAs2 (mp-17524) 0.5585 0.000 2
GaTe (mp-542812) 0.5268 0.000 2
SiAs (mp-1863) 0.6657 0.000 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: Li_sv W_pv S
Final Energy/Atom
-5.6074 eV
Corrected Energy
-41.9056 eV
-41.9056 eV = -39.2518 eV (uncorrected energy) - 2.6538 eV (MP Anion Correction)

Detailed input parameters and outputs for all calculations


Show JSON History Show BibTex Citation Download BibTex Citation
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)