Rb2PdF6
Rb2PdF6 is a thermodynamically stable, semiconducting fluoride compound belonging to the platinum-group alloy catalyst class.
About Rb2PdF6
Rb2PdF6 is a thermodynamically stable fluoride compound that occupies a distinct position within the broader platinum-group alloy catalyst family. Its semiconducting electronic character distinguishes it from many metallic counterparts, suggesting unique potential in specialized catalytic or electronic applications.
With multiple reported structures across major databases, this compound exhibits significant structural versatility. Its stability on the convex hull highlights its robust nature, making it a subject of interest for researchers exploring complex fluoride-based materials in advanced chemical processing.
Key Properties
Cross-validated computational properties for Rb2PdF6, 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 Rb2PdF6. 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 Rb2PdF6, 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 | 2.23 | 0.0000 | -4.471 | 4.25 |
| — | — | 2.18 | 0.0000 | -2.338 | — |
| Fm-3m (No. 225) | cubic | 2.18 | 0.0000 | -2.263 | — |
| — | — | 2.18 | 0.0113 | -2.326 | — |
| — | — | 2.08 | 0.0487 | -2.289 | — |
| — | — | 1.94 | 0.0678 | -2.270 | — |
| Fm-3m (No. 225) | cubic | — | — | — | 4.13 |
| Fm-3m (No. 225) | cubic | — | — | — | 4.08 |
| Fm-3m (No. 225) | cubic | — | — | — | 3.97 |
| Fm-3m (No. 225) | cubic | — | — | — | 3.84 |
Applications
Where Rb2PdF6 is used.
Frequently Asked Questions
Common questions about Rb2PdF6, answered from cross-validated data.
What is Rb2PdF6?
Rb2PdF6 is a thermodynamically stable, semiconducting fluoride compound belonging to the platinum-group alloy catalyst class.
What is Rb2PdF6 used for?
What is the band gap of Rb2PdF6?
Is Rb2PdF6 a metal, semiconductor, or insulator?
Is Rb2PdF6 thermodynamically stable?
What is the crystal structure of Rb2PdF6?
What is the density of Rb2PdF6?
How many polymorphs of Rb2PdF6 are known?
What elements does Rb2PdF6 contain?
Where does the data for Rb2PdF6 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike metallic members of the platinum-group alloy class such as BaPd or LaRh, Rb2PdF6 functions as a semiconductor, reflecting the influence of its fluoride components on its electronic structure. While many siblings in this class are characterized by their metallic bonding, this compound demonstrates the structural flexibility inherent to the group by maintaining thermodynamic stability in a non-metallic state.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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