Rb3PdF5
Rb3PdF5 is a thermodynamically stable, semiconducting fluoride compound that serves as a specialized member of the platinum-group alloy catalyst family.
About Rb3PdF5
Rb3PdF5 is a distinct semiconducting compound within the platinum-group alloy catalyst family. Its thermodynamic stability on the convex hull suggests a robust structural arrangement that facilitates its role in specialized chemical environments where electronic control is paramount. The material is characterized by its complex coordination environment, which is a subject of significant interest in solid-state chemistry.
As a member of a group often associated with catalytic activity, this compound leverages its electronic properties to influence surface interactions. Its presence in multiple structural databases underscores its importance as a model system for understanding how palladium-based fluorides maintain stability while providing a platform for potential catalytic applications.
Key Properties
Cross-validated computational properties for Rb3PdF5, 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 Rb3PdF5. 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 Rb3PdF5, 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/mbm (No. 127) | tetragonal | 2.34 | 0.0000 | -4.464 | 4.32 |
| P4/mbm (No. 127) | tetragonal | 2.25 | 0.0000 | -2.431 | — |
| — | — | 4.80 | 0.0227 | -2.460 | — |
| P4/mbm (No. 127) | tetragonal | — | — | — | 4.20 |
| P4/mbm (No. 127) | tetragonal | — | — | — | 4.17 |
| P4/mbm (No. 127) | tetragonal | — | — | — | 4.01 |
Applications
Where Rb3PdF5 is used.
Frequently Asked Questions
Common questions about Rb3PdF5, answered from cross-validated data.
What is Rb3PdF5?
Rb3PdF5 is a thermodynamically stable, semiconducting fluoride compound that serves as a specialized member of the platinum-group alloy catalyst family.
What is Rb3PdF5 used for?
What is the band gap of Rb3PdF5?
Is Rb3PdF5 a metal, semiconductor, or insulator?
Is Rb3PdF5 thermodynamically stable?
What is the crystal structure of Rb3PdF5?
What is the density of Rb3PdF5?
How many polymorphs of Rb3PdF5 are known?
What elements does Rb3PdF5 contain?
Where does the data for Rb3PdF5 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse landscape of platinum-group alloys, Rb3PdF5 stands apart from metallic siblings like BaPd or LaRh due to its semiconducting nature and fluoride-based chemistry. While compounds such as As2Pt or GeRu often focus on intermetallic bonding, Rb3PdF5 utilizes its anionic framework to achieve thermodynamic stability, representing a specialized niche compared to the more traditional metallic catalysts in its class.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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