Sc2ZnPd
Sc2ZnPd is a semiconducting intermetallic alloy that serves as a potential catalyst in advanced chemical processes.
About Sc2ZnPd
Sc2ZnPd is a semiconducting intermetallic compound belonging to the platinum-group alloy catalyst class. Its electronic structure and composition make it an intriguing candidate for catalytic applications where distinct charge transport properties are required.
As a near-hull material, Sc2ZnPd occupies a favorable position on the thermodynamic landscape, suggesting it is a viable target for experimental synthesis. Its presence across multiple structural databases underscores its significance as a subject of ongoing materials research.
Key Properties
Cross-validated computational properties for Sc2ZnPd, 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 Sc2ZnPd. 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 Sc2ZnPd, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 0.00 | 0.0021 | -0.673 | — |
| Fm-3m (No. 225) | cubic | 0.00 | 0.0101 | -5.411 | 5.95 |
| — | — | 0.00 | 0.0146 | -0.634 | — |
| — | — | 0.00 | 0.0150 | -0.634 | — |
| — | — | 0.62 | 0.1572 | -0.492 | — |
| Immm (No. 71) | orthorhombic | 0.16 | 2.4895 | -2.931 | 0.48 |
| Fm-3m (No. 225) | cubic | — | — | — | 5.84 |
| Fm-3m (No. 225) | cubic | — | — | — | 6.01 |
| Fm-3m (No. 225) | cubic | — | — | — | 5.95 |
Applications
Where Sc2ZnPd is used.
Frequently Asked Questions
Common questions about Sc2ZnPd, answered from cross-validated data.
What is Sc2ZnPd?
Sc2ZnPd is a semiconducting intermetallic alloy that serves as a potential catalyst in advanced chemical processes.
What is Sc2ZnPd used for?
What is the band gap of Sc2ZnPd?
Is Sc2ZnPd a metal, semiconductor, or insulator?
Is Sc2ZnPd thermodynamically stable?
What is the crystal structure of Sc2ZnPd?
How many polymorphs of Sc2ZnPd are known?
What elements does Sc2ZnPd contain?
Where does the data for Sc2ZnPd come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, Sc2ZnPd distinguishes itself through its semiconducting nature, contrasting with the more metallic behavior often observed in siblings like BaPd or LaRh. While many members of this class are explored for their robust conductive properties, Sc2ZnPd offers a specialized electronic profile that may provide unique selectivity in catalytic pathways.
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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