BePd
BePd is a thermodynamically stable metallic alloy of beryllium and palladium used in materials science research.
About BePd
BePd is a metallic intermetallic compound composed of beryllium and palladium. As a member of the platinum-group alloy family, it is recognized for its thermodynamic stability, sitting securely on the convex hull, which suggests a robust structural configuration under standard conditions.
This material is characterized by its metallic electronic nature, lacking a band gap. With a significant number of reported structures across multiple databases, it stands as a well-documented subject of interest for researchers investigating the fundamental properties of transition metal alloys and their potential catalytic utility.
Key Properties
Cross-validated computational properties for BePd, 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 BePd. 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 BePd, 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 | -0.560 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.0000 | -5.052 | 8.62 |
| — | — | 0.00 | 0.0007 | -0.586 | — |
| — | — | 0.00 | 0.1252 | -0.462 | — |
| — | — | 0.00 | 0.2316 | -0.355 | — |
| — | — | 0.00 | 0.2693 | -0.318 | — |
| — | — | 0.00 | 0.3575 | -0.229 | — |
| — | — | 0.00 | 0.8605 | 0.274 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 6.13 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 5.08 |
| P-1 (No. 2) | triclinic | — | — | — | 4.91 |
| P-1 (No. 2) | triclinic | — | — | — | 4.83 |
Applications
Where BePd is used.
Frequently Asked Questions
Common questions about BePd, answered from cross-validated data.
What is BePd?
BePd is a thermodynamically stable metallic alloy of beryllium and palladium used in materials science research.
What is BePd used for?
What is the band gap of BePd?
Is BePd a metal, semiconductor, or insulator?
Is BePd thermodynamically stable?
What is the crystal structure of BePd?
How many polymorphs of BePd are known?
What elements does BePd contain?
Where does the data for BePd come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse group of platinum-group alloys, BePd distinguishes itself through its specific stoichiometry compared to more complex systems like IrSe2 or As2Pt. While compounds such as BaPd share the palladium-based framework, BePd represents a simpler, highly stable binary arrangement that serves as a baseline for understanding how lighter elements like beryllium influence the electronic and structural behavior of noble metal 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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