ICl
Iodine monochloride · Wijs' solution
Iodine monochloride is a stable interhalogen compound widely utilized as a chemical reagent for iodination in organic synthesis.
About Iodine monochloride
Iodine monochloride is a semiconducting interhalogen compound that exists as a thermodynamically stable phase. Its unique chemical reactivity makes it a valuable reagent for introducing iodine into organic molecules, playing a critical role in various synthetic pathways.
Due to its high reactivity and well-defined structural properties, this compound is extensively documented in chemical databases. Its stability and predictable electronic behavior allow it to serve as a reliable tool for laboratory-scale halogenation reactions.
Key Properties
Cross-validated computational properties for Iodine monochloride, 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 ICl. 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 ICl, 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 | 1.84 | 0.0000 | -2.151 | 3.60 |
| — | — | 1.76 | 0.0000 | -0.414 | — |
| P21/c (No. 14) | monoclinic | 1.59 | 0.0010 | -0.139 | — |
| P21/c (No. 14) | monoclinic | 1.49 | 0.0059 | -2.145 | 3.72 |
| — | — | 1.49 | 0.0066 | -0.407 | — |
| P1 (No. 1) | triclinic | 1.80 | 0.0156 | -0.125 | — |
| P21/c (No. 14) | monoclinic | 1.32 | 0.0402 | -0.100 | — |
| — | — | 1.14 | 0.0982 | -0.315 | — |
| P21/c (No. 14) | monoclinic | 1.18 | 0.1011 | -2.050 | 2.67 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.4774 | 0.337 | — |
| — | — | 0.00 | 0.5257 | 0.112 | — |
| — | — | 0.00 | 0.5765 | 0.163 | — |
Applications
Where Iodine monochloride is used.
Frequently Asked Questions
Common questions about Iodine monochloride, answered from cross-validated data.
What is ICl?
Iodine monochloride is a stable interhalogen compound widely utilized as a chemical reagent for iodination in organic synthesis.
What is ICl used for?
What is the band gap of ICl?
Is ICl a metal, semiconductor, or insulator?
Is ICl thermodynamically stable?
What is the crystal structure of ICl?
What is the density of ICl?
How many polymorphs of ICl are known?
What elements does ICl contain?
Where does the data for ICl come from?
How It Compares
As a prominent interhalogen compound, iodine monochloride serves as a foundational example of how halogen-halogen bonding influences chemical reactivity and stability within this class of materials.
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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