material

Li2WS4

ID:

mp-753195

DOI:

10.17188/1288948


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
-1.236 eV

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

Energy Above Hull / Atom
0.032 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
2.79 g/cm3

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

Decomposes To
LiS4 + WS2 + Li2S
Band Gap
1.987 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
I42m [121]
Hall
I 4 2
Point Group
42m
Crystal System
tetragonal

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%)

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA [Å2]
TiO2 (mp-390) <1 0 1> <1 0 0> 0.001 318.7
C (mp-66) <1 0 0> <0 0 1> 0.001 333.0
ZnSe (mp-1190) <1 0 0> <1 0 1> 0.002 294.8
Al (mp-134) <1 0 0> <1 0 1> 0.005 147.4
GaAs (mp-2534) <1 0 0> <1 0 1> 0.005 294.8
BaTiO3 (mp-5986) <1 0 0> <1 0 0> 0.005 255.0
AlN (mp-661) <0 0 1> <1 0 1> 0.007 294.8
C (mp-48) <1 1 1> <1 1 0> 0.008 270.4
YAlO3 (mp-3792) <0 1 1> <1 0 0> 0.008 191.2
C (mp-48) <1 1 0> <1 1 0> 0.011 270.4
KTaO3 (mp-3614) <1 0 0> <1 0 1> 0.012 147.4
BN (mp-984) <1 0 0> <1 0 1> 0.012 294.8
Ge (mp-32) <1 0 0> <1 0 1> 0.013 294.8
CeO2 (mp-20194) <1 0 0> <1 0 1> 0.013 147.4
Si (mp-149) <1 0 0> <1 0 1> 0.014 147.4
SiC (mp-11714) <1 1 0> <1 0 0> 0.016 318.7
LiGaO2 (mp-5854) <1 0 1> <1 0 1> 0.017 221.1
ZrO2 (mp-2858) <0 1 1> <1 0 0> 0.018 318.7
NaCl (mp-22862) <1 0 0> <1 0 1> 0.019 294.8
Ni (mp-23) <1 1 0> <1 0 0> 0.019 255.0
LaF3 (mp-905) <1 0 0> <1 0 0> 0.019 318.7
Fe3O4 (mp-19306) <1 1 1> <1 0 0> 0.021 127.5
LiGaO2 (mp-5854) <0 1 0> <1 1 0> 0.022 270.4
LiNbO3 (mp-3731) <0 0 1> <1 0 0> 0.024 191.2
LiF (mp-1138) <1 0 0> <1 0 1> 0.024 147.4
YAlO3 (mp-3792) <1 0 1> <1 0 0> 0.024 191.2
BN (mp-984) <1 1 1> <1 1 0> 0.026 270.4
ZrO2 (mp-2858) <0 1 0> <1 0 0> 0.026 255.0
ZrO2 (mp-2858) <1 1 -1> <1 0 0> 0.028 318.7
Ni (mp-23) <1 0 0> <1 0 0> 0.029 255.0
TeO2 (mp-2125) <1 1 0> <1 0 1> 0.030 294.8
BN (mp-984) <0 0 1> <0 0 1> 0.032 259.0
BaTiO3 (mp-5986) <1 0 1> <1 0 0> 0.033 318.7
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.033 318.7
LiAlO2 (mp-3427) <0 0 1> <1 1 0> 0.034 270.4
BN (mp-984) <1 0 1> <1 0 1> 0.034 221.1
Cu (mp-30) <1 0 0> <1 0 0> 0.035 318.7
MgO (mp-1265) <1 1 0> <1 0 0> 0.035 127.5
MgO (mp-1265) <1 1 1> <1 0 0> 0.036 63.7
Fe3O4 (mp-19306) <1 0 0> <0 0 1> 0.042 74.0
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.042 191.2
Te2Mo (mp-602) <1 0 0> <1 0 0> 0.043 318.7
SiO2 (mp-6930) <1 1 1> <0 0 1> 0.043 259.0
MoS2 (mp-1434) <0 0 1> <0 0 1> 0.044 185.0
WS2 (mp-224) <0 0 1> <0 0 1> 0.044 185.0
C (mp-66) <1 1 1> <0 0 1> 0.045 111.0
YAlO3 (mp-3792) <0 1 0> <1 0 0> 0.045 318.7
InP (mp-20351) <1 1 1> <0 0 1> 0.045 185.0
Mg (mp-153) <0 0 1> <0 0 1> 0.045 185.0
Te2W (mp-22693) <0 1 1> <1 0 1> 0.045 294.8
Up to 50 entries displayed.
minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Stiffness Tensor Cij (GPa)
36 2 2 0 0 0
2 36 2 0 0 0
2 2 4 0 0 0
0 0 0 1 0 0
0 0 0 0 1 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
28.7 -0.9 -14.7 0 0 0
-0.9 28.7 -14.7 0 0 0
-14.7 -14.7 300.1 0 0 0
0 0 0 990.6 0 0
0 0 0 0 990.6 0
0 0 0 0 0 291.9
Shear Modulus GV
6 GPa
Bulk Modulus KV
10 GPa
Shear Modulus GR
2 GPa
Bulk Modulus KR
3 GPa
Shear Modulus GVRH
4 GPa
Bulk Modulus KVRH
7 GPa
Elastic Anisotropy
12.84
Poisson's Ratio
0.26

Piezoelectricity

Reference for tensor and properties: Methodology
Piezoelectric Tensor eij (C/m2)
0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
0.00000 0.00000 0.00000 0.00000 0.00000 0.00000
-0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000
Piezoelectric Modulus ‖eijmax
0.00000 C/m2
Crystallographic Direction vmax
-0.63246
0.44721
0.63246

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij (electronic contribution)
3.59 0.00 0.00
0.00 3.59 -0.00
0.00 -0.00 3.35
Dielectric Tensor εij (total)
4.75 0.00 0.00
0.00 4.75 -0.00
0.00 -0.00 3.68
Polycrystalline dielectric constant εpoly
(electronic contribution)
1.17
Polycrystalline dielectric constant εpoly
(total)
1.17
Refractive Index n
1.08
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
LiCoSiO4 (mp-762904) 0.4438 0.077 4
LiCoSiO4 (mp-763516) 0.4517 0.078 4
LiMnPO4 (mp-868343) 0.3832 0.066 4
LiFePO4 (mp-761467) 0.4073 0.063 4
LiVSiO4 (mp-767059) 0.4433 0.090 4
In5S4 (mp-22846) 0.6459 0.077 2
CuP10 (mp-606644) 0.6711 0.000 2
SiP (mp-2798) 0.5851 0.000 2
SiAs (mp-1863) 0.6086 0.000 2
GaTe (mp-10009) 0.6856 0.004 2
Li2WS4 (mp-867695) 0.3102 0.037 3
In4SnSe4 (mp-628768) 0.6276 0.002 3
Tl3AsO4 (mp-15573) 0.6480 0.000 3
Zn2SiO4 (mp-1020636) 0.6446 0.052 3
Na2CrO4 (mp-764193) 0.5355 0.019 3
Zn3GaB6PO12 (mp-39215) 0.7019 0.000 5
Na4Ga3Si3ClO12 (mp-23656) 0.6826 0.000 5
Na4Ga3Si3IO12 (mp-40226) 0.6882 0.000 5
Li4Fe3P3O12F (mp-762712) 0.6755 0.060 5
Li4Mn3P3O12F (mp-762779) 0.6577 0.074 5
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
-5.6126 eV
Corrected Energy
-41.9424 eV
-41.9424 eV = -39.2885 eV (uncorrected energy) - 2.6538 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)