K2CuCl3
K2CuCl3 is a semiconducting ternary halide compound that is considered a promising candidate for experimental synthesis.
About K2CuCl3
K2CuCl3 is a ternary copper-based halide that exhibits semiconducting electronic behavior. Its structural characteristics and composition place it as an intriguing subject for materials scientists exploring halide-based functional materials.
Because it is identified as a near-hull phase, this compound is considered a viable target for experimental synthesis. Its existence across multiple structural databases highlights its potential stability and relevance within the broader landscape of complex inorganic halides.
Key Properties
Cross-validated computational properties for K2CuCl3, 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 K2CuCl3. 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 K2CuCl3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.37 | 0.0000 | -1.556 | — |
| — | — | 2.29 | 0.0000 | -1.631 | — |
| Pnma (No. 62) | orthorhombic | 2.05 | 0.0000 | -3.723 | 2.68 |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.68 |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.62 |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.55 |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.63 |
Applications
Where K2CuCl3 is used.
Frequently Asked Questions
Common questions about K2CuCl3, answered from cross-validated data.
What is K2CuCl3?
K2CuCl3 is a semiconducting ternary halide compound that is considered a promising candidate for experimental synthesis.
What is K2CuCl3 used for?
What is the band gap of K2CuCl3?
Is K2CuCl3 a metal, semiconductor, or insulator?
Is K2CuCl3 thermodynamically stable?
What is the crystal structure of K2CuCl3?
How many polymorphs of K2CuCl3 are known?
What elements does K2CuCl3 contain?
Where does the data for K2CuCl3 come from?
How It Compares
As a unique ternary halide, K2CuCl3 serves as a foundational example of copper-potassium-chloride systems. It represents a distinct structural configuration within the halide family, providing a baseline for understanding how varying stoichiometry influences the electronic properties of similar metal-halide frameworks.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- 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.
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