AlIr
AlIr is a stable, metallic intermetallic compound formed from aluminum and iridium that is frequently studied for its structural properties and potential catalytic utility.
About AlIr
AlIr is a robust intermetallic compound composed of aluminum and iridium. As a member of the platinum-group alloy family, it exhibits a distinct metallic electronic character and maintains high thermodynamic stability, ensuring it remains on the convex hull under standard conditions. This structural reliability makes it a subject of significant interest in materials science research. The compound is well-documented in structural databases, reflecting its importance in the study of transition metal aluminides. Its inherent stability and metallic nature suggest potential utility in advanced catalytic applications where durability and electronic conductivity are critical requirements.
Key Properties
Cross-validated computational properties for AlIr, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of AlIr. 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 AlIr, 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-3m (No. 221) | cubic | 0.00 | 0.0000 | -30.616 | 13.55 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0000 | -0.959 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0000 | -0.959 | — |
| — | — | 0.00 | 0.0000 | -0.946 | — |
| — | — | 0.00 | 0.0001 | -0.946 | — |
| — | — | 0.00 | 0.0042 | -0.942 | — |
| — | — | 0.00 | 0.2691 | -0.677 | — |
| — | — | 0.00 | 0.3278 | -0.619 | — |
| — | — | 0.00 | 0.8803 | -0.066 | — |
| — | — | 0.15 | 1.3284 | 0.382 | — |
| — | — | 0.00 | 1.3321 | 0.386 | — |
| P1 (No. 1) | triclinic | — | — | — | 6.34 |
Applications
Where AlIr is used.
Frequently Asked Questions
Common questions about AlIr, answered from cross-validated data.
What is AlIr?
AlIr is a stable, metallic intermetallic compound formed from aluminum and iridium that is frequently studied for its structural properties and potential catalytic utility.
What is AlIr used for?
What is the band gap of AlIr?
Is AlIr a metal, semiconductor, or insulator?
Is AlIr thermodynamically stable?
What is the crystal structure of AlIr?
What is the density of AlIr?
How many polymorphs of AlIr are known?
What elements does AlIr contain?
Where does the data for AlIr come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse group of platinum-group alloys, AlIr distinguishes itself through its exceptional thermodynamic stability compared to more complex phases like IrSe2 or As2Ir. While many members of this class serve as specialized catalysts, AlIr is notable for its structural simplicity and the extensive body of research documenting its various crystalline forms, positioning it as a fundamental reference point when evaluating the stability of other aluminide-based transition metal systems.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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