IrBr3
Iridium(III) bromide · Iridium tribromide
Iridium(III) bromide is a stable, semiconducting iridium halide used primarily as a chemical precursor and catalyst component.
About Iridium(III) bromide
Iridium(III) bromide is a thermodynamically stable compound that belongs to the platinum-group alloy catalyst class. Its semiconducting electronic nature makes it an interesting candidate for specialized chemical synthesis and materials research.
As a well-documented material with multiple reported structures, it serves as a reliable precursor in the development of advanced iridium-containing catalysts. Its stability ensures consistent performance in various chemical environments where iridium-based compounds are required.
Key Properties
Cross-validated computational properties for Iridium(III) bromide, 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 IrBr3. 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 IrBr3, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 1.55 | 0.0000 | -4.146 | 6.52 |
| — | — | 1.45 | 0.0000 | -0.519 | — |
| C2/m (No. 12) | monoclinic | 1.42 | 0.0000 | -0.295 | — |
| — | — | 1.26 | 0.0505 | -0.468 | — |
| — | — | 0.40 | 0.1516 | -0.367 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.6004 | 0.305 | — |
| — | — | 0.00 | 0.6519 | 0.133 | — |
| — | — | 0.00 | 1.3774 | 0.859 | — |
| — | — | 0.00 | 1.4273 | 0.908 | — |
| — | — | 0.00 | 1.6441 | 1.125 | — |
| P1 (No. 1) | triclinic | — | — | — | 6.18 |
| C2 (No. 5) | monoclinic | — | — | — | 4.58 |
Applications
Where Iridium(III) bromide is used.
Frequently Asked Questions
Common questions about Iridium(III) bromide, answered from cross-validated data.
What is IrBr3?
Iridium(III) bromide is a stable, semiconducting iridium halide used primarily as a chemical precursor and catalyst component.
What is IrBr3 used for?
What is the band gap of IrBr3?
Is IrBr3 a metal, semiconductor, or insulator?
Is IrBr3 thermodynamically stable?
What is the crystal structure of IrBr3?
What is the density of IrBr3?
How many polymorphs of IrBr3 are known?
What elements does IrBr3 contain?
Where does the data for IrBr3 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse group of platinum-group alloys and compounds, IrBr3 stands out for its halide-based composition compared to more metallic or intermetallic siblings like As2Ir or LaRh. While many members of this class focus on metallic bonding for high-temperature stability, IrBr3 utilizes its semiconducting properties to facilitate specific catalytic pathways that are distinct from its intermetallic counterparts.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
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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