KCu3S2
KCu3S2 is a semiconducting ternary sulfide that is considered a viable candidate for experimental synthesis due to its favorable thermodynamic stability.
About KCu3S2
KCu3S2 is a ternary sulfide composed of potassium, copper, and sulfur. As a semiconducting material, it represents an interesting candidate for electronic and optoelectronic research, characterized by a structural arrangement that suggests potential for functional device integration.
This compound is considered near-hull in terms of thermodynamic stability, indicating that it is a viable target for experimental synthesis. With multiple reported structures across databases, it remains a subject of interest for researchers investigating complex chalcogenide systems.
Key Properties
Cross-validated computational properties for KCu3S2, 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 KCu3S2. 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 KCu3S2, 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. |
|---|---|---|---|---|---|
| — | — | 1.59 | 0.0000 | -0.620 | — |
| C2/m (No. 12) | monoclinic | 0.56 | 0.0008 | -0.545 | — |
| C2/m (No. 12) | monoclinic | 0.47 | 0.0059 | -4.243 | 4.58 |
| — | — | 0.54 | 0.0521 | -0.568 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 4.46 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.59 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.62 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.51 |
Applications
Where KCu3S2 is used.
Frequently Asked Questions
Common questions about KCu3S2, answered from cross-validated data.
What is KCu3S2?
KCu3S2 is a semiconducting ternary sulfide that is considered a viable candidate for experimental synthesis due to its favorable thermodynamic stability.
What is KCu3S2 used for?
What is the band gap of KCu3S2?
Is KCu3S2 a metal, semiconductor, or insulator?
Is KCu3S2 thermodynamically stable?
What is the crystal structure of KCu3S2?
How many polymorphs of KCu3S2 are known?
What elements does KCu3S2 contain?
Where does the data for KCu3S2 come from?
How It Compares
As a unique ternary sulfide, KCu3S2 serves as a specialized example of copper-based chalcogenides. It occupies a distinct niche in materials science where the combination of alkali metals and transition metal sulfides allows for tunable electronic properties, distinguishing it from more common binary or simple ternary systems.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze KCu3S2 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →