Ir1Re1Zr2
Ir1Re1Zr2 is a semimetallic ternary alloy composed of iridium, rhenium, and zirconium that is studied for its unique electronic properties in catalytic research.
About Ir1Re1Zr2
Ir1Re1Zr2 is a complex ternary alloy belonging to the platinum-group metal catalyst class. Characterized by a near-zero-gap electronic structure, it behaves as a semimetal, which is a critical feature for tuning catalytic activity and surface reactivity in specialized chemical environments.
While this compound is documented with multiple structural variants, it resides above the thermodynamic hull, suggesting it is a metastable phase. Its existence within this class highlights the ongoing effort to explore unconventional metallic combinations for potential high-performance catalytic applications.
Key Properties
Cross-validated computational properties for Ir1Re1Zr2, aggregated across 2 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 Ir1Re1Zr2, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.05 | 4.0886 | -6.119 | 1.11 |
| P2/m (No. 10) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Pmm2 (No. 25) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Imm2 (No. 44) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
Applications
Where Ir1Re1Zr2 is used.
Frequently Asked Questions
Common questions about Ir1Re1Zr2, answered from cross-validated data.
What is Ir1Re1Zr2?
Ir1Re1Zr2 is a semimetallic ternary alloy composed of iridium, rhenium, and zirconium that is studied for its unique electronic properties in catalytic research.
What is Ir1Re1Zr2 used for?
What is the band gap of Ir1Re1Zr2?
Is Ir1Re1Zr2 a metal, semiconductor, or insulator?
Is Ir1Re1Zr2 thermodynamically stable?
What is the crystal structure of Ir1Re1Zr2?
What is the density of Ir1Re1Zr2?
How many polymorphs of Ir1Re1Zr2 are known?
What elements does Ir1Re1Zr2 contain?
Where does the data for Ir1Re1Zr2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Compared to more stable or commonly studied members of the platinum-group alloy family such as As2Ir or GeRu, Ir1Re1Zr2 occupies a more precarious thermodynamic position. While siblings like As2Ir are often investigated for their robust electronic properties, Ir1Re1Zr2 represents a more exotic, metastable configuration that challenges traditional alloy design principles.
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).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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