HfRu
HfRu is a stable, metallic binary alloy composed of hafnium and ruthenium that serves as a fundamental material in the study of platinum-group catalysts.
About HfRu
HfRu is a metallic intermetallic compound belonging to the platinum-group alloy catalyst class. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration within its chemical system. Its metallic nature suggests high electrical conductivity, which is a key attribute for materials utilized in catalytic and electrochemical environments.
The compound is characterized by significant structural diversity, supported by extensive reporting across multiple material databases. This stability and structural richness make it a compelling candidate for fundamental studies in alloy behavior and potential applications requiring durable, conductive metallic frameworks.
Key Properties
Cross-validated computational properties for HfRu, 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 HfRu. 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 HfRu, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 0.00 | 0.0000 | -0.823 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0000 | -36.190 | 13.84 |
| — | — | 0.00 | 0.0005 | -0.812 | — |
| — | — | 0.00 | 0.5225 | -0.291 | — |
| — | — | 0.00 | 0.5452 | -0.268 | — |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.5750 | -0.248 | — |
| — | — | 0.00 | 0.6018 | -0.211 | — |
| — | — | 0.00 | 0.6145 | -0.199 | — |
| — | — | 0.34 | 0.8052 | -0.008 | — |
| — | — | 0.32 | 1.7023 | 0.889 | — |
| P1 (No. 1) | triclinic | — | — | — | 13.34 |
| P1 (No. 1) | triclinic | — | — | — | 13.33 |
Applications
Where HfRu is used.
Frequently Asked Questions
Common questions about HfRu, answered from cross-validated data.
What is HfRu?
HfRu is a stable, metallic binary alloy composed of hafnium and ruthenium that serves as a fundamental material in the study of platinum-group catalysts.
What is HfRu used for?
What is the band gap of HfRu?
Is HfRu a metal, semiconductor, or insulator?
Is HfRu thermodynamically stable?
What is the crystal structure of HfRu?
How many polymorphs of HfRu are known?
What elements does HfRu contain?
Where does the data for HfRu come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse landscape of platinum-group alloy catalysts, HfRu stands out for its thermodynamic stability compared to more complex or metastable siblings like As2Ir or Ga2Ru. While many members of this class are explored for specific catalytic surface reactions, HfRu provides a stable, simple binary baseline that contrasts with the more intricate structural arrangements seen in compounds like As2Pt.
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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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