Al3Ir
Al3Ir is an intermetallic compound composed of aluminum and iridium. It is primarily studied in materials science for its structural properties and potential use in high-temperature applications.
Overview
Key Properties
Cross-validated computational properties for Al3Ir, 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.
Metallic / not reported
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
3 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
34
4 databases, 12 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Al3Ir, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -18.905 | 7.42 |
| Pm-3n (No. 223) | cubic | 0.00 | 0.0983 | -18.807 | 7.62 |
| Pm (No. 6) | Monoclinic | — | — | — | 9.43 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 7.27 |
| P63/mmc (No. 194) | Hexagonal | — | — | — | 7.43 |
| C222 (No. 21) | Orthorhombic | — | — | — | 9.08 |
| C222 (No. 21) | Orthorhombic | — | — | — | 5.37 |
| C222 (No. 21) | Orthorhombic | — | — | — | 7.13 |
| Pm-3m (No. 221) | — | — | — | — | — |
| Pm-3n (No. 223) | Cubic | — | — | — | 7.79 |
| P63/mmc (No. 194) | — | — | — | — | — |
| Cm (No. 8) | Monoclinic | — | — | — | 6.08 |
Uses
Applications
Where Al3Ir is used.
Materials science researchHigh-temperature alloy development
Reference
Frequently Asked Questions
Common questions about Al3Ir, answered from cross-validated data.
What is Al3Ir?
Al3Ir is an intermetallic compound composed of aluminum and iridium. It is primarily studied in materials science for its structural properties and potential use in high-temperature applications.
More questions
What is Al3Ir used for?
Al3Ir is used in materials science research and high-temperature alloy development.
What is the band gap of Al3Ir?
Al3Ir is computed to be metallic (no band gap) in the reported DFT structures.
Is Al3Ir a metal, semiconductor, or insulator?
Computed band structures report no gap, so it is metallic.
Is Al3Ir thermodynamically stable?
Yes — Al3Ir sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Al3Ir?
The lowest-energy reported polymorph of Al3Ir is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of Al3Ir?
The computed density of the ground-state structure of Al3Ir is 7.42 g/cm³.
How many polymorphs of Al3Ir are known?
34 structures of Al3Ir are reported across 4 databases, spanning 12 distinct space groups.
What elements does Al3Ir contain?
Al3Ir contains Al and Ir (2 elements).
Where does the data for Al3Ir come from?
Al3Ir data is cross-referenced from materials_project, mpaloe, jarvis, omat24.
Explore
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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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