K2PdF4
K2PdF4 is a stable, semiconducting fluoride compound that serves as a specialized member of the broader platinum-group alloy catalyst class.
About K2PdF4
K2PdF4 is a distinct semiconducting compound within the platinum-group alloy catalyst family. Its position on the thermodynamic convex hull highlights its structural stability, making it a reliable subject for advanced materials research and solid-state chemistry investigations. The compound exhibits complex structural behavior, as evidenced by its multiple reported configurations across major databases. These features position it as a significant candidate for understanding the interplay between transition metal chemistry and halide coordination in catalytic frameworks.
Key Properties
Cross-validated computational properties for K2PdF4, 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 K2PdF4. 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 K2PdF4, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 2.02 | 0.0000 | -4.570 | 3.63 |
| C2/m (No. 12) | monoclinic | 1.97 | 0.0000 | -2.322 | — |
| — | — | 1.18 | 0.0000 | -2.380 | — |
| — | — | 2.06 | 0.0042 | -2.376 | — |
| — | — | 1.99 | 0.0215 | -2.359 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 3.32 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.49 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.44 |
Applications
Where K2PdF4 is used.
Frequently Asked Questions
Common questions about K2PdF4, answered from cross-validated data.
What is K2PdF4?
K2PdF4 is a stable, semiconducting fluoride compound that serves as a specialized member of the broader platinum-group alloy catalyst class.
What is K2PdF4 used for?
What is the band gap of K2PdF4?
Is K2PdF4 a metal, semiconductor, or insulator?
Is K2PdF4 thermodynamically stable?
What is the crystal structure of K2PdF4?
What is the density of K2PdF4?
How many polymorphs of K2PdF4 are known?
What elements does K2PdF4 contain?
Where does the data for K2PdF4 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike metallic platinum-group alloys such as BaPd or LaRh, K2PdF4 functions as a semiconductor, marking a departure from the typical conductive behavior found in many other members of this class like P3Ru or GeRu. While many platinum-group materials are optimized for high-conductivity catalytic applications, this compound offers a specialized electronic profile that distinguishes it from the more traditional intermetallic phases like 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze K2PdF4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →