AlIr2Ti
AlIr2Ti is a stable, semiconducting intermetallic compound composed of aluminum, iridium, and titanium used in catalytic research.
About AlIr2Ti
AlIr2Ti is a distinct member of the platinum-group alloy catalyst family, characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust configuration that is particularly significant for researchers investigating stable intermetallic compounds for advanced catalytic applications. The material has been identified across multiple structural databases, underscoring its relevance in current materials informatics. Its unique combination of aluminum, iridium, and titanium suggests a complex lattice arrangement that influences its electronic behavior and potential for surface-mediated reactions. This stability makes it a compelling candidate for further experimental validation in high-performance catalytic environments.
Key Properties
Cross-validated computational properties for AlIr2Ti, 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 AlIr2Ti, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.0005 | -8.237 | 13.27 |
| Immm (No. 71) | orthorhombic | 0.40 | 3.2513 | -4.986 | 1.04 |
| — | — | — | — | — | 13.12 |
| F-43m (No. 216) | — | — | — | — | — |
| — | — | — | — | — | 13.21 |
Applications
Where AlIr2Ti is used.
Frequently Asked Questions
Common questions about AlIr2Ti, answered from cross-validated data.
What is AlIr2Ti?
AlIr2Ti is a stable, semiconducting intermetallic compound composed of aluminum, iridium, and titanium used in catalytic research.
What is AlIr2Ti used for?
What is the band gap of AlIr2Ti?
Is AlIr2Ti a metal, semiconductor, or insulator?
Is AlIr2Ti thermodynamically stable?
What is the crystal structure of AlIr2Ti?
What is the density of AlIr2Ti?
How many polymorphs of AlIr2Ti are known?
What elements does AlIr2Ti contain?
Where does the data for AlIr2Ti come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the broader class of platinum-group alloy catalysts, which includes diverse compounds like As2Ir and GeRu, AlIr2Ti stands out for its specific semiconducting character and its position as a thermodynamically stable phase. While many members of this group are metallic, the semiconducting nature of AlIr2Ti provides a unique electronic landscape that contrasts with the typical behavior of siblings like BaPd or LaRh, potentially offering distinct pathways for charge transfer in catalytic processes.
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).
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