IrCl3
iridium(III) chloride · iridium trichloride
Iridium(III) chloride is a stable semiconducting halide compound widely used as a precursor for synthesizing iridium-based catalysts.
About iridium(III) chloride
Iridium(III) chloride is a semiconducting compound that serves as a vital inorganic precursor in the synthesis of diverse platinum-group metal catalysts. Its status as a thermodynamically stable phase ensures its reliability as a starting material for complex chemical transformations and material engineering processes.
Due to its high structural diversity, this compound is extensively utilized in laboratories and industrial settings to introduce iridium into various catalytic systems. It plays a foundational role in the development of advanced materials where precise control over metal-halide coordination is required for catalytic efficiency.
Key Properties
Cross-validated computational properties for iridium(III) chloride, 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 IrCl3. 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 IrCl3, 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. |
|---|---|---|---|---|---|
| Fddd (No. 70) | orthorhombic | 1.96 | 0.0000 | -4.556 | 5.34 |
| — | — | 1.82 | 0.0000 | -0.759 | — |
| C2/m (No. 12) | monoclinic | 1.79 | 0.0000 | -0.512 | — |
| C2/m (No. 12) | monoclinic | 1.90 | 0.0008 | -4.555 | 5.33 |
| — | — | 1.96 | 0.0030 | -0.756 | — |
| C2 (No. 5) | monoclinic | 1.84 | 0.0301 | -4.526 | 5.11 |
| — | — | 1.57 | 0.0603 | -0.699 | — |
| — | — | 0.81 | 0.1246 | -0.634 | — |
| — | — | 0.61 | 0.2422 | -0.517 | — |
| P63/mmc (No. 194) | hexagonal | 0.73 | 0.4726 | -4.083 | 3.62 |
| P63/mmc (No. 194) | hexagonal | 0.48 | 0.5132 | 0.001 | — |
| — | — | 0.41 | 0.5782 | -0.181 | — |
Applications
Where iridium(III) chloride is used.
Frequently Asked Questions
Common questions about iridium(III) chloride, answered from cross-validated data.
What is IrCl3?
Iridium(III) chloride is a stable semiconducting halide compound widely used as a precursor for synthesizing iridium-based catalysts.
What is IrCl3 used for?
What is the band gap of IrCl3?
Is IrCl3 a metal, semiconductor, or insulator?
Is IrCl3 thermodynamically stable?
What is the crystal structure of IrCl3?
What is the density of IrCl3?
How many polymorphs of IrCl3 are known?
What elements does IrCl3 contain?
Where does the data for IrCl3 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike intermetallic compounds in its class such as As2Ir or LaRh, which often exhibit metallic behavior, IrCl3 is characterized by its semiconducting nature. While many platinum-group alloys like GeRu or BaPd are primarily studied for their structural properties in solid-state physics, IrCl3 is distinguished by its role as a versatile chemical reagent and precursor for catalytic applications.
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.
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