NiRu
NiRu is a metallic binary alloy of nickel and ruthenium that is studied for its structural properties and potential catalytic behavior.
About NiRu
NiRu is a metallic binary alloy composed of nickel and ruthenium. As a member of the platinum-group alloy catalyst class, it exhibits the characteristic electronic behavior of a conductor, lacking a band gap and facilitating potential charge transfer processes in catalytic environments. While it is frequently observed in structural databases, its thermodynamic status indicates it sits above the stability hull, suggesting it is a metastable phase that requires specific synthesis conditions to maintain. Its existence across numerous reported structures highlights its significance in fundamental materials research regarding transition metal interactions. Researchers study this compound to understand how nickel-ruthenium bonding influences surface reactivity and phase stability, which are critical factors for developing next-generation catalytic materials. By investigating the structural diversity of this alloy, scientists aim to tailor its properties for specialized chemical transformations.
Key Properties
Cross-validated computational properties for NiRu, aggregated across 6 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 NiRu. 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 NiRu, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.1116 | 0.111 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.1322 | 0.132 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.1379 | 0.138 | — |
| — | — | 0.00 | 0.1524 | 0.152 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.1558 | -18.547 | 10.51 |
| — | — | 0.00 | 0.1574 | 0.157 | — |
| — | — | 0.00 | 0.1577 | 0.157 | — |
| — | — | 0.00 | 0.2010 | 0.200 | — |
| — | — | 0.00 | 0.2338 | 0.233 | — |
| — | — | 0.00 | 0.2520 | 0.251 | — |
| — | — | 0.00 | 0.2572 | 0.257 | — |
| — | — | 0.00 | 0.2683 | 0.268 | — |
Applications
Where NiRu is used.
Frequently Asked Questions
Common questions about NiRu, answered from cross-validated data.
What is NiRu?
NiRu is a metallic binary alloy of nickel and ruthenium that is studied for its structural properties and potential catalytic behavior.
What is NiRu used for?
What is the band gap of NiRu?
Is NiRu a metal, semiconductor, or insulator?
Is NiRu thermodynamically stable?
How many polymorphs of NiRu are known?
What elements does NiRu contain?
Where does the data for NiRu come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloy catalysts, NiRu represents a distinct metallic combination compared to more complex or stoichiometric compounds like GeRu or As2Pt. Unlike the more stable or widely utilized members of this class, NiRu is characterized by its metastable nature, positioning it as a subject of interest for studying phase formation pathways rather than as a standard industrial catalyst.
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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