CrIr
CrIr is a metallic platinum-group alloy characterized by extensive structural variability and potential utility in catalytic material research.
About CrIr
CrIr is a metallic compound belonging to the platinum-group alloy catalyst class. Characterized by its conductive electronic nature, this material represents a significant subject of structural study, with numerous reported configurations across various databases. Its metallic behavior highlights its potential utility in catalytic processes where electron transfer is essential. Despite being positioned above the thermodynamic hull, the extensive structural data available for CrIr underscores its importance in understanding phase stability and synthesis pathways for complex transition metal alloys. It serves as a critical reference point for researchers investigating the interplay between chromium and iridium in catalytic environments.
Key Properties
Cross-validated computational properties for CrIr, 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 CrIr. 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 CrIr, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0000 | -0.233 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.0169 | -0.145 | — |
| — | — | 0.00 | 0.0950 | -0.138 | — |
| — | — | 0.00 | 0.1091 | -0.124 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.1794 | -33.709 | 15.67 |
| — | — | 0.00 | 0.1811 | -0.052 | — |
| — | — | 0.00 | 0.2935 | 0.061 | — |
| — | — | 0.00 | 0.9543 | 0.721 | — |
| — | — | 0.00 | 1.0838 | 0.851 | — |
| — | — | 0.00 | 1.1242 | 0.891 | — |
| C2 (No. 5) | monoclinic | — | — | — | 10.87 |
| Pm (No. 6) | monoclinic | — | — | — | 9.77 |
Applications
Where CrIr is used.
Frequently Asked Questions
Common questions about CrIr, answered from cross-validated data.
What is CrIr?
CrIr is a metallic platinum-group alloy characterized by extensive structural variability and potential utility in catalytic material research.
What is CrIr used for?
What is the band gap of CrIr?
Is CrIr a metal, semiconductor, or insulator?
Is CrIr thermodynamically stable?
How many polymorphs of CrIr are known?
What elements does CrIr contain?
Where does the data for CrIr come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse landscape of platinum-group alloys, CrIr occupies a distinct niche compared to more stable or naturally occurring phases like As2Ir or P3Ru. While many members of this class are engineered for high-performance catalytic stability, CrIr is noted for its high structural diversity, suggesting that its synthesis and phase behavior are highly sensitive to processing conditions compared to the more conventional intermetallic structures found in the group.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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