LiCoS2
Lithium cobalt sulfide is a ternary chalcogenide material often studied for its electrochemical properties. It is primarily investigated as a potential electrode material for advanced battery technologies.
CoLiS
Overview
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.
0.55–0.82 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.
0.003 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
29
3 databases, 6 space groups
Crystallography
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 | 0.58 | 0.0025 | -5.331 | 3.83 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.0434 | -5.499 | 3.40 |
| R3m (No. 160) | trigonal | 0.55 | 0.0492 | -5.285 | 3.44 |
| Fd-3m (No. 227) | cubic | 0.82 | 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 |
| Imma (No. 74) | orthorhombic | 0.00 | 0.2020 | -5.340 | 3.53 |
| Fd-3m (No. 227) | Cubic | — | — | — | 3.82 |
| R3m (No. 160) | Trigonal | — | — | — | 3.44 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 3.84 |
| P-3m1 (No. 164) | Trigonal | — | — | — | 3.75 |
Uses
Applications
Where LiCoS2 is used.
battery researchelectrochemical energy storage
Reference
Frequently Asked Questions
Common questions about LiCoS2, answered from cross-validated data.
What is LiCoS2?
Lithium cobalt sulfide is a ternary chalcogenide material often studied for its electrochemical properties. It is primarily investigated as a potential electrode material for advanced battery technologies.
More questions
What is LiCoS2 used for?
LiCoS2 is used in battery research and electrochemical energy storage.
What is the band gap of LiCoS2?
LiCoS2 has a DFT-computed band gap of 0.55–0.82 eV across 29 reported structures.
Is LiCoS2 a metal, semiconductor, or insulator?
With a band gap up to 0.82 eV it is a semiconductor.
Is LiCoS2 thermodynamically stable?
LiCoS2 has a lowest energy above hull of 0.003 eV/atom (near hull (likely stable)).
What is the crystal structure of LiCoS2?
The lowest-energy reported polymorph of LiCoS2 is monoclinic symmetry, space group P2/c (No. 13).
What is the density of LiCoS2?
The computed density of the ground-state structure of LiCoS2 is 3.77 g/cm³.
How many polymorphs of LiCoS2 are known?
29 structures of LiCoS2 are reported across 3 databases, spanning 6 distinct space groups.
What elements does LiCoS2 contain?
LiCoS2 contains Co, Li, and S (3 elements).
Where does the data for LiCoS2 come from?
LiCoS2 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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