K2CuCl3
This compound is a ternary inorganic salt composed of potassium, copper, and chlorine. It is primarily studied in materials science for its structural properties and potential roles in coordination chemistry.
ClCuK
Overview
Key Properties
Cross-validated computational properties for K2CuCl3, aggregated across 4 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.
2.05 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.
0.001 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.
Near hull (likely stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
4 databases, 2 space groups
Crystallography
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 | 2.05 | 0.0012 | -8.516 | 2.68 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 2.55 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 2.62 |
| Pnma (No. 62) | Orthorhombic | — | — | — | 2.63 |
| No. 0 | unknown | — | — | — | 0.67 |
| Pnma (No. 62) | — | — | — | — | — |
Uses
Applications
Where K2CuCl3 is used.
Materials science researchCoordination chemistry studiesSolid-state chemistry synthesis
Reference
Frequently Asked Questions
Common questions about K2CuCl3, answered from cross-validated data.
What is K2CuCl3?
This compound is a ternary inorganic salt composed of potassium, copper, and chlorine. It is primarily studied in materials science for its structural properties and potential roles in coordination chemistry.
More questions
What is K2CuCl3 used for?
K2CuCl3 is used in materials science research, coordination chemistry studies, and solid-state chemistry synthesis.
What is the band gap of K2CuCl3?
K2CuCl3 has a DFT-computed band gap of 2.05 eV across 6 reported structures.
Is K2CuCl3 a metal, semiconductor, or insulator?
With a band gap up to 2.05 eV it is a semiconductor.
Is K2CuCl3 thermodynamically stable?
K2CuCl3 has a lowest energy above hull of 0.001 eV/atom (near hull (likely stable)).
What is the crystal structure of K2CuCl3?
The lowest-energy reported polymorph of K2CuCl3 is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of K2CuCl3?
The computed density of the ground-state structure of K2CuCl3 is 2.68 g/cm³.
How many polymorphs of K2CuCl3 are known?
6 structures of K2CuCl3 are reported across 4 databases, spanning 2 distinct space groups.
What elements does K2CuCl3 contain?
K2CuCl3 contains Cl, Cu, and K (3 elements).
Where does the data for K2CuCl3 come from?
K2CuCl3 data is cross-referenced from materials_project, mpaloe, cod, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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