CIN
CIN is an insulating, structurally diverse chemical compound containing carbon, iodine, and nitrogen that is currently characterized by its thermodynamic instability.
About CIN
CIN is a complex inorganic compound composed of carbon, iodine, and nitrogen. As a wide-band-gap insulator, it exhibits electronic properties characteristic of materials that do not readily conduct electricity under ambient conditions.
Due to its position above the thermodynamic hull, this compound is considered metastable or unstable, suggesting that it may require specific synthesis conditions to be realized. Despite its challenging stability, the existence of multiple reported structures indicates a significant interest in the structural diversity of this chemical system.
Key Properties
Cross-validated computational properties for CIN, 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.
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 CIN. 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 CIN, 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. |
|---|---|---|---|---|---|
| — | — | 4.34 | 0.4385 | 0.436 | — |
| — | — | 0.00 | 0.4556 | 0.453 | — |
| R3m (No. 160) | trigonal | 4.42 | 0.5058 | -5.936 | 2.73 |
| R3m (No. 160) | trigonal | 4.17 | 0.5480 | 0.542 | — |
| R3m (No. 160) | trigonal | 4.30 | 0.5613 | 0.555 | — |
| Pmmn (No. 59) | orthorhombic | 3.71 | 0.5626 | 0.556 | — |
| Pm (No. 6) | monoclinic | 3.57 | 0.5869 | 0.581 | — |
| Cm (No. 8) | monoclinic | — | — | — | 5.27 |
| Cm (No. 8) | monoclinic | — | — | — | 3.04 |
| Cm (No. 8) | monoclinic | — | — | — | 3.01 |
Frequently Asked Questions
Common questions about CIN, answered from cross-validated data.
What is CIN?
CIN is an insulating, structurally diverse chemical compound containing carbon, iodine, and nitrogen that is currently characterized by its thermodynamic instability.
What is the band gap of CIN?
Is CIN a metal, semiconductor, or insulator?
Is CIN thermodynamically stable?
What is the crystal structure of CIN?
What is the density of CIN?
How many polymorphs of CIN are known?
What elements does CIN contain?
Where does the data for CIN come from?
How It Compares
As a unique chemical entity, CIN represents a distinct combination of elements that does not currently have a well-defined class of siblings, placing it in a specialized category of carbon-based nitrogen-iodide materials that are primarily studied for their fundamental structural properties.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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