PdSnZr
PdSnZr is a thermodynamically stable, semiconducting ternary alloy composed of palladium, tin, and zirconium used primarily in catalytic research.
About PdSnZr
PdSnZr is a distinct ternary intermetallic compound within the platinum-group alloy catalyst family. Characterized by its semiconducting electronic nature, this material maintains thermodynamic stability, positioning it as a robust candidate for specialized chemical processing environments.
Its unique composition of palladium, tin, and zirconium allows it to function effectively in catalytic roles where electronic band structure plays a critical part in reaction kinetics. As a stable phase on the convex hull, it offers a reliable structural framework for researchers investigating advanced catalytic surfaces.
Key Properties
Cross-validated computational properties for PdSnZr, 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 PdSnZr. 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 PdSnZr, 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. |
|---|---|---|---|---|---|
| F-43m (No. 216) | cubic | 0.13 | 0.0000 | -24.355 | 8.16 |
| F-43m (No. 216) | cubic | 0.15 | 0.5318 | -23.823 | 7.61 |
| — | — | — | — | — | 7.65 |
| No. 0 | unknown | — | — | — | 2.08 |
Applications
Where PdSnZr is used.
Frequently Asked Questions
Common questions about PdSnZr, answered from cross-validated data.
What is PdSnZr?
PdSnZr is a thermodynamically stable, semiconducting ternary alloy composed of palladium, tin, and zirconium used primarily in catalytic research.
What is PdSnZr used for?
What is the band gap of PdSnZr?
Is PdSnZr a metal, semiconductor, or insulator?
Is PdSnZr thermodynamically stable?
What is the crystal structure of PdSnZr?
What is the density of PdSnZr?
How many polymorphs of PdSnZr are known?
What elements does PdSnZr contain?
Where does the data for PdSnZr come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike many metallic platinum-group alloys such as P3Ru or LaRh, PdSnZr exhibits a semiconducting character that differentiates its electronic behavior from its more conductive siblings. While compounds like As2Ir or GeRu are often studied for their specific magnetic or structural symmetries, PdSnZr provides a unique ternary balance that bridges the gap between traditional precious metal catalysts and semiconductor-based surface chemistry.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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