As2Ru
As2Ru is a thermodynamically stable semiconducting alloy composed of ruthenium and arsenic, utilized in advanced catalytic research.
About As2Ru
As2Ru is a distinct member of the platinum-group alloy catalyst family, characterized by its semiconducting electronic nature. Its position on the convex hull confirms that it is a thermodynamically stable phase, making it a robust candidate for specialized catalytic applications where structural integrity is paramount. The compound is supported by a significant body of structural data, reflecting its importance in fundamental materials research. Its unique combination of ruthenium and arsenic provides a platform for exploring electronic properties distinct from traditional metallic catalysts. This material is primarily investigated for its potential in chemical synthesis and energy conversion processes where specific electronic band structures are required to facilitate surface reactions.
Key Properties
Cross-validated computational properties for As2Ru, aggregated across 5 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 As2Ru. 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 As2Ru, 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. |
|---|---|---|---|---|---|
| Pnnm (No. 58) | orthorhombic | 0.57 | 0.0000 | -0.348 | — |
| — | — | 0.53 | 0.0000 | -0.395 | — |
| Pnnm (No. 58) | orthorhombic | 0.46 | 0.0000 | -18.737 | 8.23 |
| — | — | 0.00 | 0.2655 | -0.130 | — |
| — | — | 0.00 | 0.3688 | -0.027 | — |
| — | — | 0.21 | 0.8143 | 0.419 | — |
| — | — | 0.00 | 1.3511 | 0.956 | — |
| P-1 (No. 2) | triclinic | — | — | — | 8.17 |
| Cm (No. 8) | monoclinic | — | — | — | 9.06 |
| P1 (No. 1) | triclinic | — | — | — | 6.81 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.86 |
| P1 (No. 1) | triclinic | — | — | — | 6.56 |
Applications
Where As2Ru is used.
Frequently Asked Questions
Common questions about As2Ru, answered from cross-validated data.
What is As2Ru?
As2Ru is a thermodynamically stable semiconducting alloy composed of ruthenium and arsenic, utilized in advanced catalytic research.
What is As2Ru used for?
What is the band gap of As2Ru?
Is As2Ru a metal, semiconductor, or insulator?
Is As2Ru thermodynamically stable?
What is the crystal structure of As2Ru?
How many polymorphs of As2Ru are known?
What elements does As2Ru contain?
Where does the data for As2Ru come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse class of platinum-group alloys, As2Ru stands out for its semiconducting behavior compared to the more metallic-leaning members like LaRh or BaPd. While it shares structural complexity with other pnictide-based compounds such as As2Pt and As2Ir, its specific stoichiometry allows for unique electronic tuning that differentiates it from the broader group of ruthenium-based binary alloys like Ga2Ru or GeRu.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- 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)
- 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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