material

Li2S
ID:

mp-1153
DOI:

10.17188/1188036

Tags: Dilithium sulfide - LT Lithium sulfide MPComplete

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
-1.504 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
1.63 g/cm3

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

Decomposes To
Stable
Band Gap
3.539 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
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 54396 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.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. 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]
KCl (mp-23193) <1 0 0> <1 0 0> 0.000 163.7
Cu (mp-30) <1 0 0> <1 0 0> 0.000 65.5
YVO4 (mp-19133) <0 0 1> <1 0 0> 0.001 261.9
Ni (mp-23) <1 1 0> <1 1 0> 0.002 138.9
Al (mp-134) <1 0 0> <1 0 0> 0.003 32.7
Al (mp-134) <1 1 0> <1 1 0> 0.003 46.3
BN (mp-984) <0 0 1> <1 1 1> 0.003 170.1
MgO (mp-1265) <1 0 0> <1 0 0> 0.003 163.7
LaAlO3 (mp-2920) <1 0 1> <1 1 1> 0.004 226.8
TiO2 (mp-390) <0 0 1> <1 0 0> 0.004 130.9
AlN (mp-661) <1 0 1> <1 0 0> 0.006 196.4
LaAlO3 (mp-2920) <0 0 1> <1 1 1> 0.010 226.8
CdTe (mp-406) <1 1 0> <1 1 0> 0.012 185.2
CdTe (mp-406) <1 1 1> <1 1 1> 0.012 226.8
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.013 32.7
KTaO3 (mp-3614) <1 1 0> <1 1 0> 0.013 46.3
ZnSe (mp-1190) <1 0 0> <1 0 0> 0.013 32.7
ZnSe (mp-1190) <1 1 0> <1 1 0> 0.013 46.3
ZnSe (mp-1190) <1 1 1> <1 1 1> 0.014 56.7
CdWO4 (mp-19387) <0 1 1> <1 1 0> 0.015 324.0
InSb (mp-20012) <1 1 0> <1 1 0> 0.016 185.2
InSb (mp-20012) <1 1 1> <1 1 1> 0.016 226.8
MgF2 (mp-1249) <1 1 0> <1 1 0> 0.021 185.2
MoSe2 (mp-1634) <0 0 1> <1 0 0> 0.021 229.1
WSe2 (mp-1821) <0 0 1> <1 0 0> 0.021 229.1
AlN (mp-661) <0 0 1> <1 1 1> 0.021 226.8
GaAs (mp-2534) <1 0 0> <1 0 0> 0.025 32.7
GaAs (mp-2534) <1 1 0> <1 1 0> 0.025 46.3
GaAs (mp-2534) <1 1 1> <1 1 1> 0.026 56.7
NaCl (mp-22862) <1 0 0> <1 0 0> 0.026 32.7
NaCl (mp-22862) <1 1 0> <1 1 0> 0.027 46.3
NaCl (mp-22862) <1 1 1> <1 1 1> 0.027 56.7
Fe3O4 (mp-19306) <1 0 0> <1 0 0> 0.032 294.6
C (mp-48) <1 0 1> <1 0 0> 0.033 261.9
LiF (mp-1138) <1 1 1> <1 0 0> 0.034 229.1
TePb (mp-19717) <1 1 0> <1 1 0> 0.037 185.2
TePb (mp-19717) <1 1 1> <1 1 1> 0.037 226.8
SiC (mp-7631) <0 0 1> <1 1 1> 0.039 226.8
AlN (mp-661) <1 0 0> <1 1 1> 0.040 283.5
TiO2 (mp-2657) <1 1 1> <1 1 0> 0.041 324.0
SiC (mp-11714) <0 0 1> <1 1 1> 0.042 226.8
Ge (mp-32) <1 0 0> <1 0 0> 0.052 32.7
CdS (mp-672) <1 1 1> <1 0 0> 0.053 261.9
Ge (mp-32) <1 1 0> <1 1 0> 0.053 46.3
Ge (mp-32) <1 1 1> <1 1 1> 0.053 56.7
MgO (mp-1265) <1 1 0> <1 1 0> 0.054 277.8
TbScO3 (mp-31119) <1 0 0> <1 1 0> 0.059 46.3
Te2Mo (mp-602) <0 0 1> <1 1 1> 0.061 226.8
Al (mp-134) <1 1 1> <1 0 0> 0.061 229.1
GdScO3 (mp-5690) <1 0 0> <1 1 0> 0.061 46.3
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
83 19 19 0 0 0
19 83 19 0 0 0
19 19 83 0 0 0
0 0 0 34 0 0
0 0 0 0 34 0
0 0 0 0 0 34
Compliance Tensor Sij (10-12Pa-1)
13.1 -2.4 -2.4 -0.0 0.0 0.0
-2.4 13.1 -2.4 0.0 -0.0 -0.0
-2.4 -2.4 13.1 0.0 0.0 -0.0
-0.0 0.0 0.0 29.6 -0.0 -0.0
0.0 -0.0 0.0 -0.0 29.6 0.0
0.0 -0.0 -0.0 -0.0 0.0 29.6
Shear Modulus GV
33 GPa
Bulk Modulus KV
40 GPa
Shear Modulus GR
33 GPa
Bulk Modulus KR
40 GPa
Shear Modulus GVRH
33 GPa
Bulk Modulus KVRH
40 GPa
Elastic Anisotropy
0.00
Poisson's Ratio
0.18

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
3.86 0.00 0.00
0.00 3.86 0.00
0.00 0.00 3.86
Dielectric Tensor εij (total)
7.42 0.00 0.00
0.00 7.42 0.00
0.00 0.00 7.42
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
3.86
Polycrystalline dielectric constant εpoly
(total)
7.42
Refractive Index n
1.97
Potentially ferroelectric?
Unknown

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
ScSbPt (mp-7173) 0.0000 0.000 3
TbSbPt (mp-16313) 0.0000 0.000 3
TmSbPt (mp-16314) 0.0000 0.000 3
YNiSb (mp-11520) 0.0000 0.000 3
DyNiSb (mp-4510) 0.0000 0.000 3
In2Au (mp-22154) 0.0000 0.000 2
PrH2 (mp-24095) 0.0000 0.000 2
Cu2Se (mp-16366) 0.0000 0.133 2
PaO2 (mp-2364) 0.0000 0.000 2
In2Pt (mp-22682) 0.0000 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].

Synthesis Descriptions

10.1007/s10853-013-7226-8
The (100x)(0.75Li2S0.25P2S5)FeS (mol%) samples were prepared by mechanical milling of a mixture of crystalline powders of Li2S, P2S5, and FeS for 40h. The 70(0.75Li2S0.25P2S5)30FeS sample was [...]
10.1016/j.electacta.2015.08.114
Li2S was purchased from Sigma Aldrich (99.98%, trace metal basis) and used as-received for electrode preparation. SuperP carbon black (Timcal) and PVdF 6020 (Solvay) powders were used as standard con [...]
chef hat mixing beaker

Explore more synthesis descriptions for materials of composition Li2S.

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: Li_sv S
Final Energy/Atom
-3.9875 eV
Corrected Energy
-12.4656 eV
Uncorrected energy = -11.9626 eV Composition-based energy adjustment (-0.503 eV/atom x 1.0 atoms) = -0.5030 eV Corrected energy = -12.4656 eV

Detailed input parameters and outputs for all calculations

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ICSD IDs
  • 642291
  • 54396
  • 657596
  • 642297
  • 60432
  • 657597
  • 56023
Submitted by
User remarks:
  • Lithium sulfide

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)