Au1Ir1Zr2
Au1Ir1Zr2 is a semimetallic ternary alloy containing gold, iridium, and zirconium that is primarily investigated for its potential catalytic properties.
About Au1Ir1Zr2
Au1Ir1Zr2 is a complex intermetallic compound categorized within the platinum-group alloy catalyst class. Characterized by a near-zero-gap electronic structure, it behaves as a semimetal, which influences its potential for specialized catalytic interactions in chemical processing.
While this material has been documented across multiple structural configurations, it remains thermodynamically metastable. Its position above the stability hull suggests that while it is a subject of significant academic interest, it requires specific synthesis conditions to maintain its phase integrity.
Key Properties
Cross-validated computational properties for Au1Ir1Zr2, 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 Au1Ir1Zr2, 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 | 0.07 | 3.2140 | -34.716 | 0.99 |
| P4mm (No. 99) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| Immm (No. 71) | — | — | — | — | — |
| I4/mmm (No. 139) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| Fm-3m (No. 225) | — | — | — | — | — |
| Pmmm (No. 47) | — | — | — | — | — |
| Cmmm (No. 65) | — | — | — | — | — |
| I-4m2 (No. 119) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
| F-43m (No. 216) | — | — | — | — | — |
Applications
Where Au1Ir1Zr2 is used.
Frequently Asked Questions
Common questions about Au1Ir1Zr2, answered from cross-validated data.
What is Au1Ir1Zr2?
Au1Ir1Zr2 is a semimetallic ternary alloy containing gold, iridium, and zirconium that is primarily investigated for its potential catalytic properties.
What is Au1Ir1Zr2 used for?
What is the band gap of Au1Ir1Zr2?
Is Au1Ir1Zr2 a metal, semiconductor, or insulator?
Is Au1Ir1Zr2 thermodynamically stable?
What is the crystal structure of Au1Ir1Zr2?
What is the density of Au1Ir1Zr2?
How many polymorphs of Au1Ir1Zr2 are known?
What elements does Au1Ir1Zr2 contain?
Where does the data for Au1Ir1Zr2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, Au1Ir1Zr2 occupies a unique niche compared to more stable, binary counterparts like GeRu or LaRh. Unlike these more conventional intermetallics, its ternary composition and semimetallic nature distinguish it from the more robust, well-characterized members of the class such as As2Ir.
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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