CuCl2
Copper(II) chloride · cupric chloride
Copper(II) chloride is a stable, metallic copper-based halide widely used as a catalyst and chemical reagent in industrial and laboratory settings.
About Copper(II) chloride
Copper(II) chloride is a well-characterized inorganic compound that exists as a thermodynamically stable phase on the convex hull. Its metallic electronic character distinguishes it within its chemical family, facilitating its role in various redox-active processes and coordination chemistry applications. The compound is highly data-rich, with numerous structural configurations documented across scientific databases, reflecting its extensive history in laboratory and industrial research. Its ability to participate in electron transfer makes it a cornerstone reagent for organic synthesis and surface treatment technologies. Beyond its chemical reactivity, it serves as a critical precursor for the synthesis of other copper-based materials and pigments. Its stability ensures reliable performance in controlled environments, making it a staple in chemical manufacturing and academic study.
Key Properties
Cross-validated computational properties for Copper(II) chloride, 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 CuCl2. 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 CuCl2, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -0.722 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -3.516 | 3.26 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -0.529 | — |
| — | — | 0.00 | 0.0109 | -0.711 | — |
| — | — | 0.00 | 0.0178 | -0.704 | — |
| — | — | 0.00 | 0.0256 | -0.697 | — |
| — | — | 0.00 | 0.0343 | -0.688 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0362 | -0.493 | — |
| — | — | 0.00 | 0.0516 | -0.671 | — |
| — | — | 0.00 | 0.0593 | -0.663 | — |
| — | — | 0.00 | 0.0597 | -0.662 | — |
| — | — | 0.00 | 0.0670 | -0.655 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting CuCl2.
Applications
Where Copper(II) chloride is used.
Frequently Asked Questions
Common questions about Copper(II) chloride, answered from cross-validated data.
What is CuCl2?
Copper(II) chloride is a stable, metallic copper-based halide widely used as a catalyst and chemical reagent in industrial and laboratory settings.
What is CuCl2 used for?
What is the band gap of CuCl2?
Is CuCl2 a metal, semiconductor, or insulator?
Is CuCl2 thermodynamically stable?
What is the crystal structure of CuCl2?
What is the density of CuCl2?
How many polymorphs of CuCl2 are known?
How is CuCl2 synthesized?
What elements does CuCl2 contain?
Where does the data for CuCl2 come from?
How It Compares
As a thermodynamically stable and structurally diverse compound, copper(II) chloride serves as a fundamental reference point for copper-halide chemistry, offering a robust baseline for understanding the electronic and structural behavior of transition metal halides.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
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