LiS
Lithium sulfide is a binary inorganic compound composed of lithium and sulfur. It is primarily researched for its potential role as a solid-state electrolyte component in advanced battery technologies.
LiS
Overview
Key Properties
Cross-validated computational properties for LiS, aggregated across 4 databases.
Band GapEnergy needed to move an electron from the valence band to the conduction band. Lower or zero values tend to behave more metallic; larger gaps are more insulating or semiconducting.
0.43 eV
Range across DFT structures
Energy Above HullThermodynamic distance from the most stable set of competing phases. 0 eV/atom is on the convex hull; small positive values may still be experimentally accessible.
0.212 eV/atom
Best (lowest) across sources
StabilityA plain-language summary of the best reported energy-above-hull result. It reflects whether the lowest-energy structure is on, near, or far from the stability hull.
Above hull
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
225
4 databases, 31 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LiS. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
jarvis, materials_project
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for LiS, ranked by energy above hull.
| Space GroupSymmetry classification of the crystal arrangement. The number is the international space-group index. | Crystal SystemBroad lattice family, such as cubic, tetragonal, monoclinic, or triclinic, derived from unit-cell symmetry. | Band Gap (eV)Electronic gap calculated for this specific reported structure, measured in electronvolts. | E above hull (eV/atom)Thermodynamic distance from the convex hull for this structure, normalized per atom. Lower is generally more stable. | E/atom (eV)Computed total energy normalized per atom. Use energy above hull, not this value alone, when comparing stability. | Density (g/cm³)Mass per relaxed crystal volume, reported in grams per cubic centimeter. |
|---|---|---|---|---|---|
| I-42m (No. 121) | tetragonal | 0.43 | 0.2119 | -3.996 | 1.62 |
| I-4m2 (No. 119) | tetragonal | 0.00 | 0.3092 | -3.899 | 1.93 |
| Fm-3m (No. 225) | cubic | 0.00 | 0.4303 | -3.778 | 2.04 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.21 |
| I-42m (No. 121) | — | — | — | — | — |
| P1 (No. 1) | Triclinic | — | — | — | 1.99 |
| P1 (No. 1) | Triclinic | — | — | — | 2.02 |
| P1 (No. 1) | Triclinic | — | — | — | 2.09 |
| P1 (No. 1) | Triclinic | — | — | — | 1.28 |
| P1 (No. 1) | Triclinic | — | — | — | 1.40 |
| P1 (No. 1) | Triclinic | — | — | — | 1.60 |
| Cm (No. 8) | Monoclinic | — | — | — | 2.13 |
Uses
Applications
Where LiS is used.
Solid-state battery researchEnergy storage development
Reference
Frequently Asked Questions
Common questions about LiS, answered from cross-validated data.
What is LiS?
Lithium sulfide is a binary inorganic compound composed of lithium and sulfur. It is primarily researched for its potential role as a solid-state electrolyte component in advanced battery technologies.
More questions
What is LiS used for?
LiS is used in solid-state battery research and energy storage development.
What is the band gap of LiS?
LiS has a DFT-computed band gap of 0.43 eV across 225 reported structures.
Is LiS a metal, semiconductor, or insulator?
With a band gap up to 0.43 eV it is a semiconductor.
Is LiS thermodynamically stable?
LiS has a lowest energy above hull of 0.212 eV/atom (above hull).
What is the crystal structure of LiS?
The lowest-energy reported polymorph of LiS is tetragonal symmetry, space group I-42m (No. 121).
What is the density of LiS?
The computed density of the ground-state structure of LiS is 1.62 g/cm³.
How many polymorphs of LiS are known?
225 structures of LiS are reported across 4 databases, spanning 31 distinct space groups.
What elements does LiS contain?
LiS contains Li and S (2 elements).
Where does the data for LiS come from?
LiS data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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