Rb3RuF6
Rb3RuF6 is a thermodynamically stable semiconducting fluoride containing ruthenium that is studied for its potential roles in catalytic and electronic applications.
About Rb3RuF6
Rb3RuF6 is a thermodynamically stable inorganic compound that exists on the convex hull, indicating significant structural robustness. As a semiconducting material, it represents a specialized entry within the broader category of platinum-group alloy catalysts, where ruthenium serves as a critical transition metal component.
The compound is characterized by a high degree of structural data availability, having been documented across multiple databases. Its electronic properties and stable configuration make it a subject of interest for researchers investigating the intersection of fluoride chemistry and noble metal catalysis.
Key Properties
Cross-validated computational properties for Rb3RuF6, aggregated across 3 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 Rb3RuF6. 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 Rb3RuF6, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -2.495 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0000 | -4.948 | 4.06 |
| P-1 (No. 2) | triclinic | 1.82 | 0.0338 | -4.915 | 2.43 |
| P-1 (No. 2) | triclinic | 0.28 | 0.0348 | -4.914 | 2.36 |
| — | — | 0.52 | 0.0395 | -2.545 | — |
| — | — | 0.00 | 0.0690 | -2.516 | — |
| R-3m (No. 166) | trigonal | 0.16 | 0.0795 | -2.415 | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.45 |
| P-1 (No. 2) | triclinic | — | — | — | 2.36 |
| Fm-3m (No. 225) | cubic | — | — | — | 3.86 |
| Fm-3m (No. 225) | cubic | — | — | — | 3.99 |
| P-1 (No. 2) | triclinic | — | — | — | 2.49 |
Applications
Where Rb3RuF6 is used.
Frequently Asked Questions
Common questions about Rb3RuF6, answered from cross-validated data.
What is Rb3RuF6?
Rb3RuF6 is a thermodynamically stable semiconducting fluoride containing ruthenium that is studied for its potential roles in catalytic and electronic applications.
What is Rb3RuF6 used for?
What is the band gap of Rb3RuF6?
Is Rb3RuF6 a metal, semiconductor, or insulator?
Is Rb3RuF6 thermodynamically stable?
What is the crystal structure of Rb3RuF6?
How many polymorphs of Rb3RuF6 are known?
What elements does Rb3RuF6 contain?
Where does the data for Rb3RuF6 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike metallic platinum-group alloys such as P3Ru or GeRu, Rb3RuF6 functions as a semiconducting fluoride, placing it in a distinct electronic category compared to the more traditional intermetallic conductors like LaRh or BaPd.
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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