LiS4
LiS4 is a stable, semiconducting compound of lithium and sulfur that is frequently studied for its structural characteristics in materials science.
About LiS4
LiS4 is a semiconducting binary compound composed of lithium and sulfur. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration within the lithium-sulfur chemical space, drawing significant interest for its potential in advanced electrochemical systems.
With numerous reported structures across multiple databases, this compound is a subject of extensive computational study. Its electronic properties and stability profile make it a key candidate for researchers investigating the complex phase behavior of lithium-sulfur materials.
Key Properties
Cross-validated computational properties for LiS4, aggregated across 3 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 LiS4. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for LiS4, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for LiS4, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 2.16 | 0.0000 | -4.304 | 0.21 |
| P1 (No. 1) | triclinic | 2.50 | 0.2123 | -7.150 | 0.23 |
| P-1 (No. 2) | triclinic | — | — | — | 1.97 |
| P1 (No. 1) | triclinic | — | — | — | 0.22 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 2.73 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.74 |
| P-1 (No. 2) | triclinic | — | — | — | 2.18 |
| P-1 (No. 2) | triclinic | — | — | — | 2.82 |
| P-1 (No. 2) | triclinic | — | — | — | 1.81 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.83 |
| — | — | — | — | — | 1.82 |
| C2/m (No. 12) | monoclinic | — | — | — | 2.53 |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiS4.
Applications
Where LiS4 is used.
Frequently Asked Questions
Common questions about LiS4, answered from cross-validated data.
What is LiS4?
LiS4 is a stable, semiconducting compound of lithium and sulfur that is frequently studied for its structural characteristics in materials science.
What is LiS4 used for?
What is the band gap of LiS4?
Is LiS4 a metal, semiconductor, or insulator?
Is LiS4 thermodynamically stable?
What is the crystal structure of LiS4?
What is the density of LiS4?
How many polymorphs of LiS4 are known?
How is LiS4 synthesized?
What elements does LiS4 contain?
Where does the data for LiS4 come from?
How It Compares
As a thermodynamically stable semiconductor, LiS4 occupies a distinct position in the landscape of lithium-sulfur chemistry, serving as a foundational reference point for understanding the structural diversity and phase stability of sulfur-rich lithium compounds.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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