K2PdF6
K2PdF6 is a thermodynamically stable, semiconducting fluoride compound used in the study and development of platinum-group catalytic materials.
About K2PdF6
K2PdF6 is a thermodynamically stable inorganic compound featuring potassium, palladium, and fluorine. As a semiconducting member of the platinum-group alloy catalyst family, it exhibits a robust structural profile that has been documented across multiple databases.
Its significance lies in its role as a specialized precursor or catalyst component where palladium-based chemistry is required. The compound's stability on the convex hull makes it a reliable candidate for research into advanced catalytic materials and electronic applications.
Key Properties
Cross-validated computational properties for K2PdF6, 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 K2PdF6. 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 K2PdF6, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 2.01 | 0.0000 | -4.485 | 3.84 |
| P-3m1 (No. 164) | trigonal | 2.01 | 0.0000 | -2.260 | — |
| — | — | 1.90 | 0.0000 | -2.327 | — |
| — | — | 2.10 | 0.0007 | -2.327 | — |
| — | — | 2.08 | 0.0097 | -2.318 | — |
| — | — | 2.06 | 0.0715 | -2.256 | — |
| — | — | 2.09 | 0.0743 | -2.253 | — |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.75 |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.63 |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.53 |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.37 |
Applications
Where K2PdF6 is used.
Frequently Asked Questions
Common questions about K2PdF6, answered from cross-validated data.
What is K2PdF6?
K2PdF6 is a thermodynamically stable, semiconducting fluoride compound used in the study and development of platinum-group catalytic materials.
What is K2PdF6 used for?
What is the band gap of K2PdF6?
Is K2PdF6 a metal, semiconductor, or insulator?
Is K2PdF6 thermodynamically stable?
What is the crystal structure of K2PdF6?
What is the density of K2PdF6?
How many polymorphs of K2PdF6 are known?
What elements does K2PdF6 contain?
Where does the data for K2PdF6 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike intermetallic compounds such as BaPd or LaRh, which primarily feature metallic bonding between transition metals and main-group elements, K2PdF6 is a fluoride-based system. This distinction places it in a unique niche within the platinum-group catalyst class, as its semiconducting nature and ionic character contrast with the typically metallic behavior of siblings like GeRu or As2Ir.
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)
- 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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