KCuCl3
KCuCl3 is a stable, semiconducting inorganic halide compound characterized by its structural versatility and potential for electronic applications.
About KCuCl3
KCuCl3 is a thermodynamically stable inorganic compound composed of potassium, copper, and chlorine. As a member of the halide family, it exhibits semiconducting electronic characteristics that make it a subject of interest for fundamental materials research and solid-state physics studies. Its presence on the convex hull indicates high thermodynamic stability under standard conditions. The compound is notable for its structural diversity, with multiple reported crystal configurations across various databases, reflecting its complex coordination environment. This structural flexibility allows researchers to investigate how different atomic arrangements influence its electronic behavior and potential utility in specialized electronic or optical applications.
Key Properties
Cross-validated computational properties for KCuCl3, 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 KCuCl3. 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 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 | 0.25 | 0.0000 | -3.614 | 2.87 |
| — | — | 0.00 | 0.0000 | -1.318 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0000 | -1.169 | — |
| — | — | 0.00 | 0.0054 | -1.313 | — |
| — | — | 0.40 | 0.0075 | -1.310 | — |
| — | — | 0.00 | 0.0164 | -1.302 | — |
| — | — | 0.00 | 0.0164 | -1.301 | — |
| — | — | 0.00 | 0.0169 | -1.301 | — |
| — | — | 0.00 | 0.0172 | -1.301 | — |
| — | — | 0.00 | 0.0177 | -1.300 | — |
| P21/c (No. 14) | monoclinic | 0.07 | 0.0219 | -3.592 | 2.07 |
| — | — | 0.00 | 0.0271 | -1.291 | — |
Applications
Where KCuCl3 is used.
Frequently Asked Questions
Common questions about KCuCl3, answered from cross-validated data.
What is KCuCl3?
KCuCl3 is a stable, semiconducting inorganic halide compound characterized by its structural versatility and potential for electronic applications.
What is KCuCl3 used for?
What is the band gap of KCuCl3?
Is KCuCl3 a metal, semiconductor, or insulator?
Is KCuCl3 thermodynamically stable?
What is the crystal structure of KCuCl3?
What is the density of KCuCl3?
How many polymorphs of KCuCl3 are known?
What elements does KCuCl3 contain?
Where does the data for KCuCl3 come from?
How It Compares
As a distinct inorganic halide, KCuCl3 occupies a unique position in materials science due to its well-defined thermodynamic stability and semiconducting nature. Without direct structural siblings in this specific class, it serves as a primary reference point for studying copper-based halide frameworks and their electronic properties.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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