IF3
Iodine trifluoride
Iodine trifluoride is a metastable, semiconducting interhalogen compound formed by the combination of iodine and fluorine.
About Iodine trifluoride
Iodine trifluoride is a reactive interhalogen compound composed of iodine and fluorine. As a semiconducting material, it exhibits unique electronic properties that distinguish it from more common binary halides.
Due to its metastable nature, this compound is highly sensitive to environmental conditions, making it a subject of significant interest for researchers studying halogen chemistry and high-energy chemical synthesis. Its structural diversity is well-documented, with numerous configurations reported across scientific databases.
Key Properties
Cross-validated computational properties for Iodine trifluoride, 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 IF3. 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 IF3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.00 | 0.0000 | -1.415 | — |
| — | — | 1.79 | 0.0179 | -1.646 | — |
| Pnma (No. 62) | orthorhombic | 2.13 | 0.0915 | -3.497 | 4.19 |
| — | — | 0.00 | 0.5950 | -1.069 | — |
| — | — | 0.00 | 0.7745 | -0.890 | — |
| — | — | 0.00 | 0.7818 | -0.882 | — |
| — | — | 0.00 | 0.8668 | -0.797 | — |
| P1 (No. 1) | triclinic | — | — | — | 1.97 |
| P1 (No. 1) | triclinic | — | — | — | 6.18 |
| P1 (No. 1) | triclinic | — | — | — | 3.18 |
| P1 (No. 1) | triclinic | — | — | — | 6.29 |
| P1 (No. 1) | triclinic | — | — | — | 6.59 |
Applications
Where Iodine trifluoride is used.
Frequently Asked Questions
Common questions about Iodine trifluoride, answered from cross-validated data.
What is IF3?
Iodine trifluoride is a metastable, semiconducting interhalogen compound formed by the combination of iodine and fluorine.
What is IF3 used for?
What is the band gap of IF3?
Is IF3 a metal, semiconductor, or insulator?
Is IF3 thermodynamically stable?
What is the crystal structure of IF3?
How many polymorphs of IF3 are known?
What elements does IF3 contain?
Where does the data for IF3 come from?
How It Compares
As a specialized interhalogen, iodine trifluoride occupies a distinct niche within the broader family of halogen compounds. Unlike stable, naturally occurring halides, its metastable character requires precise handling, positioning it as a specialized reagent rather than a bulk structural material.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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