Cr3Ir
Cr3Ir is a metallic intermetallic compound containing chromium and iridium that serves as a subject for research into the structural properties of platinum-group alloys.
About Cr3Ir
Cr3Ir is a metallic intermetallic compound composed of chromium and iridium. As a member of the platinum-group alloy catalyst class, it exhibits typical metallic electronic behavior characterized by the absence of a band gap, making it an interesting subject for studies on electron transport and catalytic surface interactions.
Despite its classification, this material is noted for being thermodynamically metastable, residing above the energy hull. Its structural landscape is remarkably well-documented, with numerous reported configurations across major materials databases, highlighting its significance in fundamental research regarding phase stability and alloy formation.
Key Properties
Cross-validated computational properties for Cr3Ir, aggregated across 4 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.
Reported Structures
Lowest-energy structures reported for Cr3Ir, 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. |
|---|---|---|---|---|---|
| Pm-3n (No. 223) | cubic | 0.00 | 0.2267 | -24.254 | 11.77 |
| Pm (No. 6) | Monoclinic | — | — | — | 10.54 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 11.90 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 11.17 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 7.76 |
| Pmmm (No. 47) | Orthorhombic | — | — | — | 8.98 |
| Pmmm (No. 47) | Orthorhombic | — | — | — | 9.15 |
| P4mm (No. 99) | Tetragonal | — | — | — | 9.54 |
| P4mm (No. 99) | Tetragonal | — | — | — | 11.46 |
| P4mm (No. 99) | Tetragonal | — | — | — | 10.98 |
| Pm-3n (No. 223) | Cubic | — | — | — | 11.50 |
| Pmm2 (No. 25) | Orthorhombic | — | — | — | 9.74 |
Applications
Where Cr3Ir is used.
Frequently Asked Questions
Common questions about Cr3Ir, answered from cross-validated data.
What is Cr3Ir?
Cr3Ir is a metallic intermetallic compound containing chromium and iridium that serves as a subject for research into the structural properties of platinum-group alloys.
What is Cr3Ir used for?
What is the band gap of Cr3Ir?
Is Cr3Ir a metal, semiconductor, or insulator?
Is Cr3Ir thermodynamically stable?
What is the crystal structure of Cr3Ir?
What is the density of Cr3Ir?
How many polymorphs of Cr3Ir are known?
What elements does Cr3Ir contain?
Where does the data for Cr3Ir come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, Cr3Ir shares a metallic nature with compounds like BaPd and LaRh, yet it is distinguished by its specific stoichiometry and metastable status. Unlike more stable members of the class, such as the various ruthenium-based intermetallics like GeRu or Ga2Ru, Cr3Ir represents a more complex structural challenge due to its position relative to the ground state, placing it in a unique category of experimental interest compared to the more robust binary phases.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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