Li2Cu4S3
Li2Cu4S3 is a metastable semiconducting compound containing lithium, copper, and sulfur.
About Li2Cu4S3
Li2Cu4S3 is a complex ternary sulfide composed of lithium, copper, and sulfur. As a semiconducting material, it represents an interesting subject for solid-state chemistry studies, particularly regarding the arrangement of its constituent elements within the crystal lattice.
Because it is classified as a metastable compound, Li2Cu4S3 requires specific synthetic conditions to stabilize its structure. Its existence across multiple databases highlights its significance as an object of ongoing investigation for researchers looking to understand phase stability in copper-based chalcogenides.
Key Properties
Cross-validated computational properties for Li2Cu4S3, 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.
Reported Structures
Lowest-energy structures reported for Li2Cu4S3, 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 | 0.12 | 0.0358 | -4.297 | 4.52 |
| C2 (No. 5) | monoclinic | 0.13 | 0.0362 | -4.297 | 4.53 |
| Pnma (No. 62) | orthorhombic | 0.02 | 0.0766 | -4.256 | 4.19 |
| C2/c (No. 15) | monoclinic | 0.73 | 0.0771 | -4.256 | 4.34 |
| Pnma (No. 62) | orthorhombic | 1.20 | 0.0792 | -4.253 | 4.18 |
| C2/m (No. 12) | — | — | — | — | — |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.46 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.34 |
| C2/c (No. 15) | Monoclinic | — | — | — | 4.45 |
Applications
Where Li2Cu4S3 is used.
Frequently Asked Questions
Common questions about Li2Cu4S3, answered from cross-validated data.
What is Li2Cu4S3?
Li2Cu4S3 is a metastable semiconducting compound containing lithium, copper, and sulfur.
What is Li2Cu4S3 used for?
What is the band gap of Li2Cu4S3?
Is Li2Cu4S3 a metal, semiconductor, or insulator?
Is Li2Cu4S3 thermodynamically stable?
What is the crystal structure of Li2Cu4S3?
What is the density of Li2Cu4S3?
How many polymorphs of Li2Cu4S3 are known?
What elements does Li2Cu4S3 contain?
Where does the data for Li2Cu4S3 come from?
How It Compares
As a unique ternary sulfide, Li2Cu4S3 occupies a specialized niche in materials science. Without direct structural siblings in this specific grouping, it serves as a distinct case study for how copper and lithium ions interact within a sulfur-rich framework to produce semiconducting behavior.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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