Li3CuS2
This compound is a ternary lithium copper sulfide material primarily studied for its potential role in advanced energy storage systems. It is investigated as a solid-state electrolyte component due to its ionic conductivity properties.
CuLiS
Overview
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.
2.03–2.75 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.
0.000 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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
27
3 databases, 8 space groups
Crystallography
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 | 2.03 | 0.0000 | -4.227 | 2.58 |
| Ia-3 (No. 206) | cubic | 2.05 | 0.0184 | -4.209 | 2.77 |
| Pbcn (No. 60) | orthorhombic | 2.39 | 0.0420 | -4.185 | 2.89 |
| P21/c (No. 14) | monoclinic | 2.44 | 0.0559 | -4.172 | 2.43 |
| R-3c (No. 167) | trigonal | 2.75 | 0.0564 | -4.171 | 2.51 |
| I41/amd (No. 141) | tetragonal | 2.09 | 0.0686 | -4.159 | 2.64 |
| I4132 (No. 214) | cubic | 2.64 | 0.0758 | -4.152 | 2.54 |
| I41/amd (No. 141) | Tetragonal | — | — | — | 2.64 |
| I4132 (No. 214) | — | — | — | — | — |
| R-3c (No. 167) | Trigonal | — | — | — | 2.55 |
| R-3c (No. 167) | Trigonal | — | — | — | 2.51 |
| Ibam (No. 72) | Orthorhombic | — | — | — | 2.58 |
Uses
Applications
Where Li3CuS2 is used.
Solid-state battery researchIonic conductor development
Reference
Frequently Asked Questions
Common questions about Li3CuS2, answered from cross-validated data.
What is Li3CuS2?
This compound is a ternary lithium copper sulfide material primarily studied for its potential role in advanced energy storage systems. It is investigated as a solid-state electrolyte component due to its ionic conductivity properties.
More questions
What is Li3CuS2 used for?
Li3CuS2 is used in solid-state battery research and ionic conductor development.
What is the band gap of Li3CuS2?
Li3CuS2 has a DFT-computed band gap of 2.03–2.75 eV across 27 reported structures.
Is Li3CuS2 a metal, semiconductor, or insulator?
With a band gap up to 2.75 eV it is a semiconductor.
Is Li3CuS2 thermodynamically stable?
Yes — Li3CuS2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Li3CuS2?
The lowest-energy reported polymorph of Li3CuS2 is orthorhombic symmetry, space group Ibam (No. 72).
What is the density of Li3CuS2?
The computed density of the ground-state structure of Li3CuS2 is 2.58 g/cm³.
How many polymorphs of Li3CuS2 are known?
27 structures of Li3CuS2 are reported across 3 databases, spanning 8 distinct space groups.
What elements does Li3CuS2 contain?
Li3CuS2 contains Cu, Li, and S (3 elements).
Where does the data for Li3CuS2 come from?
Li3CuS2 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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