IBr
Iodine monobromide · IBr
Iodine monobromide is a stable interhalogen compound used as a versatile reagent in chemical synthesis and materials research.
About Iodine monobromide
Iodine monobromide is a thermodynamically stable interhalogen compound formed by the direct combination of iodine and bromine. As a semiconducting material, it exhibits unique electronic characteristics that distinguish it from simple elemental halogens, making it a subject of significant structural research with numerous reported configurations.
Its stability on the convex hull underscores its reliability as a chemical reagent. It is primarily employed in laboratory settings for its role as an effective halogenating agent and in the study of charge-transfer complexes, where its ability to act as an electron acceptor is highly valued.
Key Properties
Cross-validated computational properties for Iodine monobromide, 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 IBr. 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 IBr, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 1.66 | 0.0000 | -1.934 | 4.25 |
| Cmcm (No. 63) | orthorhombic | 1.43 | 0.0000 | -1.934 | 3.41 |
| — | — | 1.35 | 0.0000 | -0.307 | — |
| Cmcm (No. 63) | orthorhombic | 1.25 | 0.0001 | -0.065 | — |
| — | — | 1.62 | 0.0039 | -0.303 | — |
| Cm (No. 8) | monoclinic | 0.00 | 0.0687 | 0.003 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.1741 | 0.109 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.1795 | 0.114 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.4148 | 0.349 | — |
| — | — | 0.00 | 0.4252 | 0.119 | — |
| — | — | 0.00 | 0.4350 | 0.128 | — |
| — | — | 0.00 | 0.4777 | 0.171 | — |
Applications
Where Iodine monobromide is used.
Frequently Asked Questions
Common questions about Iodine monobromide, answered from cross-validated data.
What is IBr?
Iodine monobromide is a stable interhalogen compound used as a versatile reagent in chemical synthesis and materials research.
What is IBr used for?
What is the band gap of IBr?
Is IBr a metal, semiconductor, or insulator?
Is IBr thermodynamically stable?
What is the crystal structure of IBr?
What is the density of IBr?
How many polymorphs of IBr are known?
What elements does IBr contain?
Where does the data for IBr come from?
How It Compares
As a distinct interhalogen, iodine monobromide serves as a fundamental reference point for understanding halogen-halogen bonding interactions. It represents a stable, well-characterized chemical species that provides essential insights into the electronic behavior of binary interhalogen 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.
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