LiCoS2
LiCoS2 is a semiconducting ternary sulfide that is considered a viable candidate for synthesis and further materials characterization.
About LiCoS2
LiCoS2 is a ternary sulfide material composed of lithium, cobalt, and sulfur. It exhibits semiconducting electronic properties, making it an intriguing subject for studies involving charge transport and electrochemical interactions in solid-state systems.
Because it sits near the thermodynamic hull, this compound is considered likely to be synthesizable under controlled laboratory conditions. Its structural diversity, evidenced by numerous reported configurations, highlights its potential utility in materials science research.
Key Properties
Cross-validated computational properties for LiCoS2, 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 LiCoS2. 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 LiCoS2, 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. |
|---|---|---|---|---|---|
| P2/c (No. 13) | monoclinic | 0.61 | 0.0025 | -5.331 | 3.77 |
| P-3m1 (No. 164) | trigonal | 0.66 | 0.0025 | -5.331 | 3.83 |
| P-3m1 (No. 164) | trigonal | 0.50 | 0.0054 | -0.885 | — |
| — | — | 0.67 | 0.0104 | -0.896 | — |
| P-3m1 (No. 164) | trigonal | 0.56 | 0.0265 | -0.864 | — |
| R3m (No. 160) | trigonal | 0.68 | 0.0492 | -5.285 | 3.44 |
| Fd-3m (No. 227) | cubic | 0.74 | 0.0525 | -5.281 | 3.78 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.0641 | -5.270 | 3.62 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.0805 | -5.253 | 3.60 |
| R3m (No. 160) | trigonal | 0.58 | 0.0810 | -0.810 | — |
| R3m (No. 160) | trigonal | — | — | — | 3.52 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.62 |
Applications
Where LiCoS2 is used.
Frequently Asked Questions
Common questions about LiCoS2, answered from cross-validated data.
What is LiCoS2?
LiCoS2 is a semiconducting ternary sulfide that is considered a viable candidate for synthesis and further materials characterization.
What is LiCoS2 used for?
What is the band gap of LiCoS2?
Is LiCoS2 a metal, semiconductor, or insulator?
Is LiCoS2 thermodynamically stable?
What is the crystal structure of LiCoS2?
What is the density of LiCoS2?
How many polymorphs of LiCoS2 are known?
What elements does LiCoS2 contain?
Where does the data for LiCoS2 come from?
How It Compares
As a ternary sulfide, LiCoS2 occupies a specialized niche in materials science where the interplay between lithium mobility and cobalt-sulfur coordination is critical for understanding its potential in energy-related applications.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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