NaPdF3
NaPdF3 is a semiconducting palladium-based compound investigated for its potential utility in catalytic applications.
About NaPdF3
NaPdF3 is a semiconducting material classified within the platinum-group alloy catalysts. Its composition, featuring sodium and palladium, positions it as a unique candidate for specialized chemical processes where electronic structure plays a critical role in surface reactivity.
As a near-hull compound, it is considered likely to be synthesizable, making it a valuable target for experimental verification. Its existence within multiple structural databases underscores its relevance in the ongoing exploration of complex transition metal fluorides and their catalytic potential.
Key Properties
Cross-validated computational properties for NaPdF3, 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 NaPdF3. 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 NaPdF3, 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-1 (No. 2) | triclinic | 0.28 | 0.0000 | -1.950 | — |
| P-1 (No. 2) | triclinic | 0.73 | 0.0074 | -4.542 | 4.47 |
| — | — | 0.00 | 0.0894 | -1.986 | — |
| — | — | 0.00 | 0.1445 | -1.931 | — |
| — | — | 0.00 | 0.1517 | -1.924 | — |
| P-1 (No. 2) | triclinic | 0.00 | 1.3786 | -3.171 | 4.15 |
| P-1 (No. 2) | triclinic | — | — | — | 4.34 |
| P-1 (No. 2) | triclinic | — | — | — | 4.40 |
| P-1 (No. 2) | triclinic | — | — | — | 4.15 |
Applications
Where NaPdF3 is used.
Frequently Asked Questions
Common questions about NaPdF3, answered from cross-validated data.
What is NaPdF3?
NaPdF3 is a semiconducting palladium-based compound investigated for its potential utility in catalytic applications.
What is NaPdF3 used for?
What is the band gap of NaPdF3?
Is NaPdF3 a metal, semiconductor, or insulator?
Is NaPdF3 thermodynamically stable?
What is the crystal structure of NaPdF3?
How many polymorphs of NaPdF3 are known?
What elements does NaPdF3 contain?
Where does the data for NaPdF3 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike metallic counterparts such as BaPd or LaRh, NaPdF3 exhibits semiconducting behavior, which distinguishes its electronic profile from the highly conductive nature of many other platinum-group alloys like As2Pt or GeRu.
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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