AsIrZr
AsIrZr is a thermodynamically stable, semiconducting intermetallic compound belonging to the platinum-group alloy class.
About AsIrZr
AsIrZr is a distinct member of the platinum-group alloy catalyst class, characterized by its semiconducting electronic nature. Its position on the thermodynamic convex hull confirms its inherent stability, making it a robust candidate for specialized catalytic applications where structural integrity is paramount. The compound has been subject to significant investigation, with multiple reported structures across various databases. This structural diversity highlights its complex nature and potential for fine-tuning in catalytic processes that require specific electronic configurations.
Key Properties
Cross-validated computational properties for AsIrZr, aggregated across 3 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 AsIrZr, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 0.27 | 0.0000 | -8.259 | 10.35 |
| F-43m (No. 216) | cubic | 0.00 | 0.5088 | -7.750 | 10.38 |
| — | — | — | — | — | 11.19 |
| — | — | — | — | — | 11.25 |
| — | — | — | — | — | 11.25 |
| — | — | — | — | — | 11.19 |
| P-6m2 (No. 187) | — | — | — | — | — |
Applications
Where AsIrZr is used.
Frequently Asked Questions
Common questions about AsIrZr, answered from cross-validated data.
What is AsIrZr?
AsIrZr is a thermodynamically stable, semiconducting intermetallic compound belonging to the platinum-group alloy class.
What is AsIrZr used for?
What is the band gap of AsIrZr?
Is AsIrZr a metal, semiconductor, or insulator?
Is AsIrZr thermodynamically stable?
What is the crystal structure of AsIrZr?
What is the density of AsIrZr?
How many polymorphs of AsIrZr are known?
What elements does AsIrZr contain?
Where does the data for AsIrZr come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, AsIrZr distinguishes itself through its semiconducting behavior, contrasting with many metallic siblings like P3Ru or LaRh. While related compounds such as As2Ir share common elemental constituents, AsIrZr occupies a unique niche in the phase space, offering a stable alternative for researchers seeking to move beyond traditional metallic catalysts toward more electronically tailored materials.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
Analyze AsIrZr in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 53 integrated data sources.
Explore the Platform →