LiCuS
LiCuS is a semiconducting ternary sulfide compound that is considered a viable target for experimental synthesis due to its favorable thermodynamic stability.
About LiCuS
LiCuS is a ternary sulfide compound characterized by its semiconducting electronic nature. As a material situated near the thermodynamic hull, it represents a promising candidate for experimental synthesis and structural characterization within the broader landscape of lithium-copper-sulfur systems.
With dozens of reported structures across major databases, this compound is a subject of significant interest for researchers mapping the phase space of metal sulfides. Its potential for stability suggests it could play a role in future investigations of ion-conducting or optoelectronic materials.
Key Properties
Cross-validated computational properties for LiCuS, 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 LiCuS. 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 LiCuS, 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. |
|---|---|---|---|---|---|
| Fdd2 (No. 43) | orthorhombic | 1.60 | 0.0042 | -4.286 | 3.35 |
| Cc (No. 9) | monoclinic | 1.70 | 0.0052 | -4.285 | 3.35 |
| Fddd (No. 70) | orthorhombic | 1.56 | 0.0056 | -4.285 | 3.43 |
| — | — | 0.00 | 0.0077 | -0.840 | — |
| — | — | 0.00 | 0.0081 | -0.840 | — |
| Fdd2 (No. 43) | orthorhombic | 1.66 | 0.0127 | -0.836 | — |
| F-43m (No. 216) | cubic | 0.92 | 0.0216 | -0.827 | — |
| Pnma (No. 62) | orthorhombic | 0.92 | 0.0237 | -4.267 | 3.22 |
| — | — | 1.48 | 0.0242 | -0.823 | — |
| P4/nmm (No. 129) | tetragonal | 1.04 | 0.0244 | -4.266 | 3.99 |
| I-4m2 (No. 119) | tetragonal | 1.04 | 0.0256 | -0.823 | — |
| Pnma (No. 62) | orthorhombic | 1.08 | 0.0261 | -4.265 | 4.02 |
Applications
Where LiCuS is used.
Frequently Asked Questions
Common questions about LiCuS, answered from cross-validated data.
What is LiCuS?
LiCuS is a semiconducting ternary sulfide compound that is considered a viable target for experimental synthesis due to its favorable thermodynamic stability.
What is LiCuS used for?
What is the band gap of LiCuS?
Is LiCuS a metal, semiconductor, or insulator?
Is LiCuS thermodynamically stable?
What is the crystal structure of LiCuS?
What is the density of LiCuS?
How many polymorphs of LiCuS are known?
What elements does LiCuS contain?
Where does the data for LiCuS come from?
How It Compares
As a unique ternary sulfide, LiCuS occupies a distinct position in materials research where it serves as a primary focus for studies on structural diversity and electronic behavior in lithium-based chalcogenides.
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)
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