As3Ir
As3Ir is a thermodynamically stable, semimetallic alloy composed of arsenic and iridium that is primarily studied for its potential in advanced catalytic applications.
About As3Ir
As3Ir is a distinct platinum-group alloy characterized by its semimetallic electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration within the arsenic-iridium binary system. Its electronic properties make it a subject of significant interest for fundamental studies in condensed matter physics and catalysis. The material is noted for its structural diversity, with numerous reported configurations across major materials databases, highlighting its complex coordination environment. This stability and electronic character position it as a valuable candidate for exploring high-performance catalytic mechanisms where surface interaction and electronic density are critical.
Key Properties
Cross-validated computational properties for As3Ir, 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 As3Ir. 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 As3Ir, 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. |
|---|---|---|---|---|---|
| — | — | 0.24 | 0.0000 | -0.428 | — |
| Im-3 (No. 204) | cubic | 0.03 | 0.0000 | -24.629 | 8.96 |
| Im-3 (No. 204) | cubic | 0.00 | 0.0000 | -0.375 | — |
| — | — | 0.00 | 0.6377 | 0.210 | — |
| — | — | 0.00 | 0.8232 | 0.396 | — |
| — | — | 0.00 | 0.8331 | 0.406 | — |
| — | — | 0.00 | 0.9107 | 0.483 | — |
| P-1 (No. 2) | triclinic | — | — | — | 8.06 |
| C2/c (No. 15) | monoclinic | — | — | — | 12.38 |
| P-1 (No. 2) | triclinic | — | — | — | 7.17 |
| P2 (No. 3) | monoclinic | — | — | — | 7.70 |
| C2 (No. 5) | monoclinic | — | — | — | 12.77 |
Applications
Where As3Ir is used.
Frequently Asked Questions
Common questions about As3Ir, answered from cross-validated data.
What is As3Ir?
As3Ir is a thermodynamically stable, semimetallic alloy composed of arsenic and iridium that is primarily studied for its potential in advanced catalytic applications.
What is As3Ir used for?
What is the band gap of As3Ir?
Is As3Ir a metal, semiconductor, or insulator?
Is As3Ir thermodynamically stable?
What is the crystal structure of As3Ir?
What is the density of As3Ir?
How many polymorphs of As3Ir are known?
What elements does As3Ir contain?
Where does the data for As3Ir come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, As3Ir occupies a unique niche compared to siblings like As2Ir and As2Pt. While many members of this class, such as the ruthenium-based P3Ru or the palladium-containing BaPd, exhibit varied stoichiometric ratios and electronic behaviors, As3Ir is distinguished by its specific arsenic-rich composition and its confirmed thermodynamic stability. It serves as a critical reference point for understanding how varying the pnictogen content influences the overall stability and catalytic potential of iridium-based intermetallic compounds.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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