CN
cyano radical
The cyano radical is a reactive, wide-gap insulating diatomic molecule composed of carbon and nitrogen that is frequently studied in high-energy and astrophysical contexts.
About CN
The cyano radical is a simple diatomic species consisting of carbon and nitrogen. Due to its electronic configuration, it acts as a wide-gap insulator and is a fundamental building block in the study of molecular chemistry and interstellar medium dynamics. As a species that typically resides above the thermodynamic hull, it is considered inherently unstable under standard ambient conditions. Despite this, it remains a heavily researched subject in computational databases due to its prevalence in diverse structural configurations.
Key Properties
Cross-validated computational properties for CN, aggregated across 5 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 CN. 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 CN, 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. |
|---|---|---|---|---|---|
| Pbca (No. 61) | orthorhombic | 4.86 | 0.5111 | -9.027 | 1.10 |
| — | — | 4.45 | 0.6131 | 0.613 | — |
| Pbca (No. 61) | orthorhombic | 4.48 | 0.6811 | 0.672 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.7681 | 0.759 | — |
| P21/c (No. 14) | monoclinic | 0.20 | 1.1426 | -8.395 | 0.91 |
| — | — | 0.00 | 2.2415 | 2.241 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 2.4070 | 2.398 | — |
| — | — | 0.00 | 2.7225 | 2.723 | — |
| — | — | 0.00 | 2.7226 | 2.723 | — |
| — | — | 0.00 | 4.1365 | 4.136 | — |
| — | — | 0.00 | 4.1882 | 4.188 | — |
| — | — | 0.00 | 4.2271 | 4.227 | — |
Applications
Where CN is used.
Frequently Asked Questions
Common questions about CN, answered from cross-validated data.
What is CN?
The cyano radical is a reactive, wide-gap insulating diatomic molecule composed of carbon and nitrogen that is frequently studied in high-energy and astrophysical contexts.
What is CN used for?
What is the band gap of CN?
Is CN a metal, semiconductor, or insulator?
Is CN thermodynamically stable?
What is the crystal structure of CN?
What is the density of CN?
How many polymorphs of CN are known?
What elements does CN contain?
Where does the data for CN come from?
How It Compares
As a fundamental diatomic radical, this compound serves as a baseline for understanding carbon-nitrogen bonding interactions. Unlike more complex, stable molecular solids, its high-energy nature makes it a critical subject for investigating reactive intermediates and transient chemical states.
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.
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