CuPd
CuPd is a thermodynamically stable metallic alloy consisting of copper and palladium that is primarily used in catalytic research.
About CuPd
CuPd is a metallic alloy composed of copper and palladium that sits firmly on the thermodynamic convex hull. Its stable crystalline architecture makes it a subject of significant interest for researchers investigating the synergy between base metals and precious platinum-group elements.
As a member of the platinum-group alloy catalyst class, this material is utilized in advanced chemical processing where structural integrity and metallic conductivity are essential. Its high data richness across multiple databases reflects its importance as a benchmark material for understanding alloy phase stability.
Key Properties
Cross-validated computational properties for CuPd, aggregated across 6 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 CuPd. 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 CuPd, 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. |
|---|---|---|---|---|---|
| Pm-3m (No. 221) | cubic | 0.00 | 0.0000 | -0.120 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0000 | -17.027 | 10.66 |
| — | — | 0.00 | 0.0003 | -0.126 | — |
| — | — | 0.00 | 0.0081 | -0.119 | — |
| — | — | 0.00 | 0.0114 | -0.115 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0176 | -0.103 | — |
| — | — | 0.00 | 0.0292 | -0.097 | — |
| — | — | 0.00 | 0.0455 | -0.081 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.0459 | -16.981 | 10.52 |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0878 | -16.939 | 10.11 |
| — | — | 0.00 | 0.1905 | 0.064 | — |
| — | — | 0.00 | 0.4885 | 0.362 | — |
Applications
Where CuPd is used.
Frequently Asked Questions
Common questions about CuPd, answered from cross-validated data.
What is CuPd?
CuPd is a thermodynamically stable metallic alloy consisting of copper and palladium that is primarily used in catalytic research.
What is CuPd used for?
What is the band gap of CuPd?
Is CuPd a metal, semiconductor, or insulator?
Is CuPd thermodynamically stable?
What is the crystal structure of CuPd?
How many polymorphs of CuPd are known?
What elements does CuPd contain?
Where does the data for CuPd come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike the more complex or specialized intermetallic structures such as As2Pt or Ga2Ru, CuPd represents a simpler, highly stable binary system that serves as a fundamental reference point for studying catalytic behavior in copper-palladium alloys.
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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