KCuCl3
Potassium copper chloride
This inorganic compound is a double salt consisting of potassium and copper chlorides. It is primarily studied in solid-state chemistry for its magnetic properties and its role as a model system for investigating low-dimensional quantum magnetism.
ClCuK
Overview
Key Properties
Cross-validated computational properties for KCuCl3, 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.
0.07–0.27 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.
14
4 databases, 3 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for KCuCl3, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.27 | 0.0000 | -8.356 | 2.87 |
| P21/c (No. 14) | monoclinic | 0.07 | 0.0219 | -8.334 | 2.07 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0308 | -8.325 | 3.14 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.65 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.72 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.72 |
| No. 0 | unknown | — | — | — | 0.72 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.07 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.10 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.10 |
| P21/c (No. 14) | — | — | — | — | — |
| Pm-3m (No. 221) | Cubic | — | — | — | 3.03 |
Uses
Applications
Where KCuCl3 is used.
Solid-state physics researchMagnetic materials studyAcademic chemical analysis
Reference
Frequently Asked Questions
Common questions about KCuCl3, answered from cross-validated data.
What is KCuCl3?
This inorganic compound is a double salt consisting of potassium and copper chlorides. It is primarily studied in solid-state chemistry for its magnetic properties and its role as a model system for investigating low-dimensional quantum magnetism.
More questions
What is KCuCl3 used for?
KCuCl3 is used in solid-state physics research, magnetic materials study, and academic chemical analysis.
What is the band gap of KCuCl3?
KCuCl3 has a DFT-computed band gap of 0.07–0.27 eV across 14 reported structures.
Is KCuCl3 a metal, semiconductor, or insulator?
With a band gap up to 0.27 eV it is a semiconductor.
Is KCuCl3 thermodynamically stable?
Yes — KCuCl3 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of KCuCl3?
The lowest-energy reported polymorph of KCuCl3 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of KCuCl3?
The computed density of the ground-state structure of KCuCl3 is 2.87 g/cm³.
How many polymorphs of KCuCl3 are known?
14 structures of KCuCl3 are reported across 4 databases, spanning 3 distinct space groups.
What elements does KCuCl3 contain?
KCuCl3 contains Cl, Cu, and K (3 elements).
Where does the data for KCuCl3 come from?
KCuCl3 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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