Al2Ru
Al2Ru is a stable, semimetallic ruthenium-aluminum alloy used in advanced catalytic research.
About Al2Ru
Al2Ru is a thermodynamically stable intermetallic compound belonging to the platinum-group alloy catalyst class. As a semimetallic material, it exhibits electronic properties that bridge the gap between conductors and semiconductors, making it a subject of significant interest for specialized catalytic applications.
The compound sits firmly on the convex hull, indicating robust thermodynamic stability. Its structural versatility is highlighted by a high volume of reported configurations across major materials databases, cementing its status as a foundational member of ruthenium-based binary systems.
Key Properties
Cross-validated computational properties for Al2Ru, 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 Al2Ru. 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 Al2Ru, 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. |
|---|---|---|---|---|---|
| — | — | 0.23 | 0.0000 | -0.712 | — |
| Fddd (No. 70) | orthorhombic | 0.12 | 0.0000 | -0.698 | — |
| Fddd (No. 70) | orthorhombic | 0.09 | 0.0000 | -13.744 | 6.25 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0197 | -13.724 | 6.26 |
| — | — | 0.00 | 0.0332 | -0.679 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.0359 | -0.662 | — |
| — | — | 0.00 | 0.3674 | -0.345 | — |
| — | — | 0.00 | 0.3691 | -0.343 | — |
| — | — | 0.00 | 0.3940 | -0.318 | — |
| — | — | 0.00 | 0.4250 | -0.287 | — |
| — | — | 0.00 | 0.4866 | -0.226 | — |
| — | — | 0.00 | 0.4936 | -0.219 | — |
Applications
Where Al2Ru is used.
Frequently Asked Questions
Common questions about Al2Ru, answered from cross-validated data.
What is Al2Ru?
Al2Ru is a stable, semimetallic ruthenium-aluminum alloy used in advanced catalytic research.
What is Al2Ru used for?
What is the band gap of Al2Ru?
Is Al2Ru a metal, semiconductor, or insulator?
Is Al2Ru thermodynamically stable?
What is the crystal structure of Al2Ru?
How many polymorphs of Al2Ru are known?
What elements does Al2Ru contain?
Where does the data for Al2Ru come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, Al2Ru stands out for its structural prevalence compared to more complex or less stable counterparts like BaPd or LaRh. While it shares the catalytic potential inherent to ruthenium-based systems, it offers a distinct semimetallic electronic profile that differentiates it from the more insulating or metallic behaviors observed in siblings such as Ga2Ru or GeRu.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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