LiCuS2
LiCuS2 is a metastable semiconducting ternary sulfide compound studied for its unique structural properties.
About LiCuS2
LiCuS2 is a ternary sulfide compound that exhibits semiconducting electronic properties. As a metastable material, it represents a unique phase within the landscape of lithium-copper-sulfur chemistry, offering distinct structural arrangements that differentiate it from more common stable phases.
The material is of significant interest to researchers investigating novel semiconductors for specialized optoelectronic or energy-related applications. Its existence across multiple reported structures highlights the complex phase space accessible to this chemical composition.
Key Properties
Cross-validated computational properties for LiCuS2, 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 LiCuS2. 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 LiCuS2, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.00 | 0.0650 | -4.343 | 3.15 |
| Pnnm (No. 58) | orthorhombic | 0.57 | 0.0658 | -4.342 | 3.34 |
| Pnnm (No. 58) | orthorhombic | 0.47 | 0.0805 | -0.631 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0929 | -0.618 | — |
| — | — | 0.00 | 0.2041 | -0.533 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 3.22 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.15 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.27 |
| Pnnm (No. 58) | orthorhombic | — | — | — | 3.39 |
| Pnnm (No. 58) | orthorhombic | — | — | — | 3.41 |
| Pnnm (No. 58) | orthorhombic | — | — | — | 3.34 |
Applications
Where LiCuS2 is used.
Frequently Asked Questions
Common questions about LiCuS2, answered from cross-validated data.
What is LiCuS2?
LiCuS2 is a metastable semiconducting ternary sulfide compound studied for its unique structural properties.
What is LiCuS2 used for?
What is the band gap of LiCuS2?
Is LiCuS2 a metal, semiconductor, or insulator?
Is LiCuS2 thermodynamically stable?
What is the crystal structure of LiCuS2?
What is the density of LiCuS2?
How many polymorphs of LiCuS2 are known?
What elements does LiCuS2 contain?
Where does the data for LiCuS2 come from?
How It Compares
As a metastable ternary sulfide, LiCuS2 occupies a specialized niche in materials science where structural diversity is highly valued. Unlike more thermodynamically stable compounds that dominate industrial use, this material serves as an example of the intricate structural possibilities available when balancing lithium, copper, and sulfur components.
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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