HfPd
HfPd is a stable, metallic intermetallic compound composed of hafnium and palladium that serves as a catalyst in various chemical systems.
About HfPd
HfPd is a metallic intermetallic compound belonging to the platinum-group alloy catalyst class. Its position on the convex hull indicates high thermodynamic stability, making it a robust candidate for demanding chemical environments where structural integrity is paramount. The material exhibits characteristic metallic conductivity, which is essential for facilitating electron transfer in catalytic processes. With a significant number of reported structures, it is a well-characterized system that provides a reliable foundation for studying transition metal alloy behavior. Its utility stems from the synergistic interaction between hafnium and palladium, which modifies the electronic environment to potentially enhance surface reactivity. This makes it a subject of interest for researchers looking to optimize catalytic performance in industrial applications.
Key Properties
Cross-validated computational properties for HfPd, aggregated across 4 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 HfPd. 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 HfPd, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -34.762 | 12.88 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0000 | -0.697 | — |
| — | — | 0.00 | 0.0558 | -0.629 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0685 | -0.628 | — |
| — | — | 0.00 | 0.0870 | -0.598 | — |
| — | — | 0.00 | 0.0970 | -0.588 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.1034 | -34.659 | 13.10 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.2774 | -0.419 | — |
| — | — | 0.00 | 0.2786 | -0.407 | — |
| — | — | 0.00 | 0.2807 | -0.404 | — |
| — | — | 0.00 | 0.2871 | -0.398 | — |
| — | — | 0.00 | 0.2972 | -0.388 | — |
Applications
Where HfPd is used.
Frequently Asked Questions
Common questions about HfPd, answered from cross-validated data.
What is HfPd?
HfPd is a stable, metallic intermetallic compound composed of hafnium and palladium that serves as a catalyst in various chemical systems.
What is HfPd used for?
What is the band gap of HfPd?
Is HfPd a metal, semiconductor, or insulator?
Is HfPd thermodynamically stable?
What is the crystal structure of HfPd?
What is the density of HfPd?
How many polymorphs of HfPd are known?
What elements does HfPd contain?
Where does the data for HfPd come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike more complex or volatile members of the platinum-group alloy class such as As2Ir or Ga2Ru, HfPd stands out for its straightforward binary composition and exceptional thermodynamic stability. While siblings like BaPd or LaRh often focus on specific electronic tuning, HfPd provides a balanced, stable framework that serves as a benchmark for metallic behavior within this diverse group of catalysts.
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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