CuCN
Copper(I) cyanide · Cuprous cyanide
Copper(I) cyanide is a semiconducting inorganic compound widely utilized as a reagent in synthetic chemistry and metal plating.
About Copper(I) cyanide
Copper(I) cyanide is a semiconducting inorganic compound that serves as a vital reagent in coordination chemistry and organic synthesis. Its unique electronic structure makes it a specialized material for various industrial catalytic processes.
Despite being a well-documented substance with multiple known structural arrangements, it is characterized as thermodynamically metastable. This inherent instability is a key factor in its high reactivity, which researchers leverage to drive specific chemical transformations.
Key Properties
Cross-validated computational properties for Copper(I) cyanide, 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 CuCN. 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 CuCN, 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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 2.55 | 0.2387 | -9.736 | 2.82 |
| — | — | 2.62 | 0.2998 | 0.300 | — |
| R3m (No. 160) | trigonal | 2.63 | 0.3096 | 0.303 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 2.2889 | 2.283 | — |
| R-3m (No. 166) | trigonal | — | — | — | — |
| R-3m (No. 166) | trigonal | — | — | — | — |
| R-3m (No. 166) | trigonal | — | — | — | 2.98 |
| P1 (No. 1) | triclinic | — | — | — | 4.62 |
| R-3m (No. 166) | trigonal | — | — | — | 3.03 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 6.14 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 6.72 |
Applications
Where Copper(I) cyanide is used.
Frequently Asked Questions
Common questions about Copper(I) cyanide, answered from cross-validated data.
What is CuCN?
Copper(I) cyanide is a semiconducting inorganic compound widely utilized as a reagent in synthetic chemistry and metal plating.
What is CuCN used for?
What is the band gap of CuCN?
Is CuCN a metal, semiconductor, or insulator?
Is CuCN thermodynamically stable?
What is the crystal structure of CuCN?
How many polymorphs of CuCN are known?
What elements does CuCN contain?
Where does the data for CuCN come from?
How It Compares
As a standalone material in this context, Copper(I) cyanide represents a fundamental building block in cyanide-based chemistry. Its role is defined by its ability to act as a versatile precursor, distinguishing it from more inert inorganic solids by its readiness to participate in complex coordination environments.
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)
- 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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