NbRu
NbRu is a metallic, near-hull stable alloy of niobium and ruthenium that is investigated for its potential utility in catalytic applications.
About NbRu
NbRu is a metallic compound belonging to the platinum-group alloy catalyst class. Its electronic structure is characterized by a lack of a band gap, which is typical for conductive metallic alloys, facilitating efficient electron transfer in catalytic environments.
As a near-hull stable phase, this material is considered highly promising for experimental synthesis. Its structural versatility is highlighted by a significant number of reported configurations across major materials databases, marking it as a subject of interest for fundamental studies in alloy behavior.
Key Properties
Cross-validated computational properties for NbRu, 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 NbRu. 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 NbRu, 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. |
|---|---|---|---|---|---|
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0000 | -0.171 | — |
| — | — | 0.00 | 0.0000 | -0.223 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0206 | -0.150 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0244 | -25.288 | 9.96 |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0290 | -0.142 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0355 | -25.277 | 10.09 |
| — | — | 0.00 | 0.0370 | -0.186 | — |
| — | — | 0.00 | 0.0431 | -0.180 | — |
| — | — | 0.00 | 0.0712 | -0.152 | — |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.1184 | -25.195 | 9.97 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.2035 | 0.033 | — |
| — | — | 0.00 | 0.2799 | 0.057 | — |
Applications
Where NbRu is used.
Frequently Asked Questions
Common questions about NbRu, answered from cross-validated data.
What is NbRu?
NbRu is a metallic, near-hull stable alloy of niobium and ruthenium that is investigated for its potential utility in catalytic applications.
What is NbRu used for?
What is the band gap of NbRu?
Is NbRu a metal, semiconductor, or insulator?
Is NbRu thermodynamically stable?
What is the crystal structure of NbRu?
How many polymorphs of NbRu are known?
What elements does NbRu contain?
Where does the data for NbRu come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse group of platinum-group alloy catalysts, NbRu occupies a distinct position compared to siblings like Ga2Ru or LaRh. While many members of this class exhibit complex stoichiometry, NbRu maintains a simpler binary arrangement that serves as a baseline for understanding how transition metal interactions influence catalytic stability and electronic conductivity.
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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