CoIr
CoIr is a metallic cobalt-iridium alloy that is likely synthesizable and serves as a significant subject for research into platinum-group catalytic materials.
About CoIr
CoIr is a metallic intermetallic compound composed of cobalt and iridium. As a member of the platinum-group alloy catalyst class, it exhibits robust electronic properties characteristic of transition metal alloys, showing potential for specialized catalytic applications where noble metal synergy is required.
This material is recognized for its thermodynamic stability, placing it near the convex hull of its phase diagram, which indicates it is likely synthesizable under standard laboratory conditions. With extensive structural data available across multiple databases, it serves as a significant model for studying binary alloy formation and catalytic surface behavior.
Key Properties
Cross-validated computational properties for CoIr, aggregated across 6 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 CoIr. 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 CoIr, 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. |
|---|---|---|---|---|---|
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0211 | 0.015 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0243 | -32.772 | 16.41 |
| — | — | 0.00 | 0.0244 | 0.016 | — |
| — | — | 0.00 | 0.0248 | 0.016 | — |
| — | — | 0.00 | 0.0357 | 0.027 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0426 | -32.754 | 16.49 |
| — | — | 0.00 | 0.1122 | 0.104 | — |
| — | — | 0.00 | 0.2520 | 0.244 | — |
| — | — | 0.00 | 0.9096 | 0.901 | — |
| — | — | 0.00 | 1.1151 | 1.107 | — |
| P1 (No. 1) | triclinic | — | — | — | 15.27 |
| P-1 (No. 2) | triclinic | — | — | — | 14.34 |
Applications
Where CoIr is used.
Frequently Asked Questions
Common questions about CoIr, answered from cross-validated data.
What is CoIr?
CoIr is a metallic cobalt-iridium alloy that is likely synthesizable and serves as a significant subject for research into platinum-group catalytic materials.
What is CoIr used for?
What is the band gap of CoIr?
Is CoIr a metal, semiconductor, or insulator?
Is CoIr thermodynamically stable?
What is the crystal structure of CoIr?
How many polymorphs of CoIr are known?
What elements does CoIr contain?
Where does the data for CoIr come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, CoIr stands out as a highly structured binary intermetallic. Unlike complex pnictides or chalcogenides such as As2Ir or IrSe2, CoIr represents a simpler, transition-metal-only system that provides a clearer baseline for understanding the electronic interactions between cobalt and iridium compared to more chemically complex siblings like LaRh or BaPd.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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