BeCuPd2
BeCuPd2 is a semimetallic ternary alloy composed of beryllium, copper, and palladium that is primarily studied for its structural properties within the platinum-group catalyst family.
About BeCuPd2
BeCuPd2 is a specialized intermetallic compound within the platinum-group alloy catalyst class. Characterized by a near-zero-gap electronic structure, it exhibits semimetallic behavior that is of significant interest for fundamental studies in surface science and catalysis.
While this material is recognized for its complex structural diversity, its position above the thermodynamic hull suggests it is a metastable phase. Its unique composition of beryllium, copper, and palladium makes it a subject of interest for researchers investigating how light elements influence the catalytic performance of noble metal alloys.
Key Properties
Cross-validated computational properties for BeCuPd2, aggregated across 5 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 BeCuPd2. 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 BeCuPd2, 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. |
|---|---|---|---|---|---|
| — | — | 0.00 | 0.0472 | -0.338 | — |
| P4mm (No. 99) | tetragonal | 0.00 | 0.1079 | -0.266 | — |
| I-4m2 (No. 119) | tetragonal | 0.00 | 0.2083 | -0.166 | — |
| — | — | 0.00 | 0.2964 | -0.089 | — |
| Immm (No. 71) | orthorhombic | 0.07 | 2.3936 | -2.544 | 0.75 |
| Immm (No. 71) | orthorhombic | — | — | — | 8.60 |
| P4/mmm (No. 123) | tetragonal | — | — | 0.000 | — |
Applications
Where BeCuPd2 is used.
Frequently Asked Questions
Common questions about BeCuPd2, answered from cross-validated data.
What is BeCuPd2?
BeCuPd2 is a semimetallic ternary alloy composed of beryllium, copper, and palladium that is primarily studied for its structural properties within the platinum-group catalyst family.
What is BeCuPd2 used for?
What is the band gap of BeCuPd2?
Is BeCuPd2 a metal, semiconductor, or insulator?
Is BeCuPd2 thermodynamically stable?
What is the crystal structure of BeCuPd2?
What is the density of BeCuPd2?
How many polymorphs of BeCuPd2 are known?
What elements does BeCuPd2 contain?
Where does the data for BeCuPd2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike more stable or widely utilized platinum-group alloys such as GeRu or BaPd, BeCuPd2 is distinguished by its metastable nature and specific electronic configuration. While many members of this class are engineered for robust industrial performance, this compound serves primarily as a model system for understanding the structural phase space of ternary palladium-based alloys.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- 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)
- 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)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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