ICl3
Iodine trichloride · Iodine(III) chloride
Iodine trichloride is a stable, semiconducting interhalogen compound frequently utilized as a chlorinating or oxidizing agent in chemical synthesis.
About Iodine trichloride
Iodine trichloride is a distinct interhalogen compound formed by the combination of iodine and chlorine. As a thermodynamically stable species situated on the convex hull, it represents a well-defined chemical entity within its class of halogen-based materials.
Exhibiting semiconducting electronic characteristics, this compound is of significant interest in synthetic chemistry. Its structural diversity is evidenced by numerous reported configurations across multiple databases, highlighting its versatile role in chemical research.
Key Properties
Cross-validated computational properties for Iodine trichloride, 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 ICl3. 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 ICl3, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 1.99 | 0.0000 | -10.950 | 3.02 |
| P-1 (No. 2) | triclinic | 1.80 | 0.0000 | -2.432 | 2.48 |
| — | — | 1.50 | 0.0000 | -0.422 | — |
| P-1 (No. 2) | triclinic | 1.46 | 0.0000 | -0.186 | — |
| P-1 (No. 2) | triclinic | 1.46 | 0.0002 | -0.186 | — |
| Cm (No. 8) | monoclinic | 1.01 | 0.1344 | -0.051 | — |
| — | — | 0.00 | 0.4501 | 0.028 | — |
| — | — | 0.00 | 0.4754 | 0.054 | — |
| — | — | 0.00 | 0.6487 | 0.227 | — |
| — | — | 0.00 | 0.6748 | 0.253 | — |
| P1 (No. 1) | triclinic | — | — | — | 2.44 |
| P1 (No. 1) | triclinic | — | — | — | 4.38 |
Applications
Where Iodine trichloride is used.
Frequently Asked Questions
Common questions about Iodine trichloride, answered from cross-validated data.
What is ICl3?
Iodine trichloride is a stable, semiconducting interhalogen compound frequently utilized as a chlorinating or oxidizing agent in chemical synthesis.
What is ICl3 used for?
What is the band gap of ICl3?
Is ICl3 a metal, semiconductor, or insulator?
Is ICl3 thermodynamically stable?
What is the crystal structure of ICl3?
What is the density of ICl3?
How many polymorphs of ICl3 are known?
What elements does ICl3 contain?
Where does the data for ICl3 come from?
How It Compares
As a standalone interhalogen compound in this context, iodine trichloride serves as a fundamental reference point for understanding the bonding and reactivity patterns inherent to iodine-chlorine systems.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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