IrI3
IrI3 is a stable, semiconducting iridium iodide compound used in specialized catalytic research.
About IrI3
IrI3 is a thermodynamically stable compound within the platinum-group alloy catalyst family. As a semiconducting material, it exhibits distinct electronic properties that make it a subject of interest for specialized catalytic applications where precise charge transport is required.
Its structural diversity is evidenced by multiple reported configurations across major databases. This stability and electronic character position it as a foundational material for researchers investigating the intersection of noble metal chemistry and semiconductor physics.
Key Properties
Cross-validated computational properties for IrI3, 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 IrI3. 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 IrI3, 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 | 1.38 | 0.0000 | -3.794 | 6.81 |
| C2/m (No. 12) | monoclinic | 1.19 | 0.0000 | -0.135 | — |
| — | — | 0.00 | 0.0000 | -0.268 | — |
| — | — | 1.20 | 0.0555 | -0.213 | — |
| Cm (No. 8) | monoclinic | 0.00 | 0.1347 | -0.000 | — |
| — | — | 0.00 | 0.1917 | -0.076 | — |
| — | — | 0.00 | 0.5510 | 0.283 | — |
| — | — | 0.00 | 0.5556 | 0.287 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.8863 | 0.751 | — |
| — | — | 0.00 | 1.2907 | 1.022 | — |
| — | — | 0.00 | 1.3888 | 1.121 | — |
| — | — | 0.00 | 1.6084 | 1.340 | — |
Applications
Where IrI3 is used.
Frequently Asked Questions
Common questions about IrI3, answered from cross-validated data.
What is IrI3?
IrI3 is a stable, semiconducting iridium iodide compound used in specialized catalytic research.
What is IrI3 used for?
What is the band gap of IrI3?
Is IrI3 a metal, semiconductor, or insulator?
Is IrI3 thermodynamically stable?
What is the crystal structure of IrI3?
What is the density of IrI3?
How many polymorphs of IrI3 are known?
What elements does IrI3 contain?
Where does the data for IrI3 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group catalysts, IrI3 stands out for its halide-based composition compared to intermetallic siblings like As2Ir or LaRh. While many members of this class focus on metallic bonding, IrI3 occupies a unique niche as a semiconducting phase, offering different catalytic pathways than the more metallic-dominant structures such as P3Ru or GeRu.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze IrI3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →