LiCrS2
LiCrS2 is a stable, semiconducting ternary sulfide compound containing lithium, chromium, and sulfur.
About LiCrS2
LiCrS2 is a ternary sulfide compound composed of lithium, chromium, and sulfur. As a thermodynamically stable material residing on the convex hull, it exhibits robust structural integrity, making it a subject of significant interest for solid-state chemistry investigations. Its electronic character is defined as semiconducting, which positions it as a candidate for specialized electronic and optoelectronic applications where specific charge transport properties are required. The material is characterized by a high degree of structural diversity, as evidenced by numerous reported configurations across multiple databases.
Key Properties
Cross-validated computational properties for LiCrS2, 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 LiCrS2. 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 LiCrS2, 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. |
|---|---|---|---|---|---|
| — | — | 0.80 | 0.0000 | -1.139 | — |
| P-3m1 (No. 164) | trigonal | 0.71 | 0.0000 | -1.101 | — |
| P-3m1 (No. 164) | trigonal | 0.65 | 0.0000 | -6.212 | 3.24 |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.28 |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.21 |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.23 |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.22 |
Applications
Where LiCrS2 is used.
Frequently Asked Questions
Common questions about LiCrS2, answered from cross-validated data.
What is LiCrS2?
LiCrS2 is a stable, semiconducting ternary sulfide compound containing lithium, chromium, and sulfur.
What is LiCrS2 used for?
What is the band gap of LiCrS2?
Is LiCrS2 a metal, semiconductor, or insulator?
Is LiCrS2 thermodynamically stable?
What is the crystal structure of LiCrS2?
How many polymorphs of LiCrS2 are known?
What elements does LiCrS2 contain?
Where does the data for LiCrS2 come from?
How It Compares
As a distinct ternary sulfide, LiCrS2 serves as a foundational example of lithium-based transition metal chalcogenides. It occupies a stable position within the chemical space of its class, offering a reliable platform for studying the interplay between lithium ion mobility and chromium-based electronic states in a crystalline lattice.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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