Li3CuS2
Li3CuS2 is a thermodynamically stable semiconducting material composed of lithium, copper, and sulfur.
About Li3CuS2
Li3CuS2 is a semiconducting compound composed of lithium, copper, and sulfur. As a thermodynamically stable material located on the convex hull, it represents a robust phase within its chemical system, making it a subject of interest for fundamental materials science studies.
Its electronic character suggests potential utility in specialized semiconductor applications. With numerous reported structures across multiple databases, this material is well-documented, providing researchers with a reliable foundation for investigating its physical and chemical behavior.
Key Properties
Cross-validated computational properties for Li3CuS2, 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 Li3CuS2. 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 Li3CuS2, 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. |
|---|---|---|---|---|---|
| Ibam (No. 72) | orthorhombic | 2.30 | 0.0000 | -4.227 | 2.58 |
| — | — | 2.08 | 0.0000 | -1.149 | — |
| Ia-3 (No. 206) | cubic | 2.05 | 0.0184 | -4.209 | 2.77 |
| Ibam (No. 72) | orthorhombic | 2.23 | 0.0229 | -1.162 | — |
| Pbcn (No. 60) | orthorhombic | 1.98 | 0.0420 | -4.185 | 2.89 |
| P21/c (No. 14) | monoclinic | 2.24 | 0.0559 | -4.172 | 2.43 |
| R-3c (No. 167) | trigonal | 2.75 | 0.0564 | -4.171 | 2.51 |
| P42/nmc (No. 137) | tetragonal | 2.15 | 0.0655 | -1.120 | — |
| I41/amd (No. 141) | tetragonal | 1.90 | 0.0686 | -4.159 | 2.64 |
| I4132 (No. 214) | cubic | 2.46 | 0.0758 | -4.152 | 2.54 |
| R-3c (No. 167) | trigonal | 2.88 | 0.0765 | -1.109 | — |
| I41/amd (No. 141) | tetragonal | 2.11 | 0.0899 | -1.095 | — |
Applications
Where Li3CuS2 is used.
Frequently Asked Questions
Common questions about Li3CuS2, answered from cross-validated data.
What is Li3CuS2?
Li3CuS2 is a thermodynamically stable semiconducting material composed of lithium, copper, and sulfur.
What is Li3CuS2 used for?
What is the band gap of Li3CuS2?
Is Li3CuS2 a metal, semiconductor, or insulator?
Is Li3CuS2 thermodynamically stable?
What is the crystal structure of Li3CuS2?
What is the density of Li3CuS2?
How many polymorphs of Li3CuS2 are known?
What elements does Li3CuS2 contain?
Where does the data for Li3CuS2 come from?
How It Compares
As a thermodynamically stable phase, Li3CuS2 serves as a foundational reference point for exploring the complex interplay between lithium-copper-sulfur arrangements, standing as a primary candidate for experimental validation within this chemical space.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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