LiS
LiS is a semiconducting lithium-sulfur compound that exists as a metastable phase of interest in fundamental materials science research.
About LiS
LiS is a binary compound composed of lithium and sulfur that exhibits semiconducting electronic properties. Due to its position above the thermodynamic hull, it is considered a metastable phase that presents significant challenges for synthesis and long-term stability in ambient conditions.
Despite its instability, this material is a subject of extensive structural investigation, with hundreds of reported configurations across various databases. Researchers study it to better understand the complex phase landscape of lithium-sulfur systems and the fundamental interactions between these elements.
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.
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.
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.
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
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.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0530 | -1.030 | — |
| I-42m (No. 121) | tetragonal | 0.43 | 0.2119 | -3.996 | 1.62 |
| I-42m (No. 121) | tetragonal | 0.00 | 0.2676 | -0.878 | — |
| — | — | 0.00 | 0.2971 | -0.786 | — |
| — | — | 0.00 | 0.3037 | -0.779 | — |
| I-4m2 (No. 119) | tetragonal | 0.00 | 0.3092 | -3.899 | 1.93 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.3355 | -0.810 | — |
| — | — | 0.00 | 0.3401 | -0.743 | — |
| — | — | 0.00 | 0.3404 | -0.742 | — |
| I-4m2 (No. 119) | tetragonal | 0.00 | 0.3475 | -0.798 | — |
| — | — | 0.00 | 0.4231 | -0.660 | — |
| — | — | 0.00 | 0.4279 | -0.655 | — |
Patent Landscape
1 patent reference LiS or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 11961970 | LiS battery with low solvating electrolyte | — | — |
Frequently Asked Questions
Common questions about LiS, answered from cross-validated data.
What is LiS?
LiS is a semiconducting lithium-sulfur compound that exists as a metastable phase of interest in fundamental materials science research.
What is the band gap of LiS?
Is LiS a metal, semiconductor, or insulator?
Is LiS thermodynamically stable?
What is the crystal structure of LiS?
What is the density of LiS?
How many polymorphs of LiS are known?
What elements does LiS contain?
Where does the data for LiS come from?
How It Compares
As a metastable binary phase, LiS serves as a critical reference point for understanding the diverse structural possibilities within the lithium-sulfur chemical space, highlighting the delicate balance of bonding environments that define this system.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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