AsPd2
AsPd2 is a stable, metallic alloy of palladium and arsenic used in catalytic research.
About AsPd2
AsPd2 is a thermodynamically stable intermetallic compound composed of arsenic and palladium. As a member of the platinum-group alloy family, it exhibits characteristic metallic electronic behavior, lacking a band gap and facilitating efficient electron transport within its lattice structure. Its high stability on the convex hull makes it a robust candidate for demanding catalytic environments where structural integrity is paramount. This material is primarily investigated for its potential in specialized catalytic applications, where the synergy between the noble metal palladium and the pnictogen arsenic can tune surface reactivity. Its prevalence in structural databases reflects significant interest in its diverse crystallographic configurations and potential for optimizing catalytic performance in industrial processes.
Key Properties
Cross-validated computational properties for AsPd2, aggregated across 4 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 AsPd2. 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.
Applications
Where AsPd2 is used.
Frequently Asked Questions
Common questions about AsPd2, answered from cross-validated data.
What is AsPd2?
AsPd2 is a stable, metallic alloy of palladium and arsenic used in catalytic research.
What is AsPd2 used for?
What is the band gap of AsPd2?
Is AsPd2 a metal, semiconductor, or insulator?
Is AsPd2 thermodynamically stable?
How many polymorphs of AsPd2 are known?
What elements does AsPd2 contain?
Where does the data for AsPd2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the class of platinum-group alloys, AsPd2 stands out for its thermodynamic stability compared to more complex or metastable phases like P3Ru or Ga2Ru. While many members of this group, such as As2Pt or As2Ir, are explored for their specific pnictide-metal bonding motifs, AsPd2 offers a distinct stoichiometry that balances the metallic nature of palladium with the structural influence of arsenic, positioning it as a reliable benchmark for studying alloy-based catalytic surfaces.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- latticegraph — Lattice Graph Materials Intelligence Platform
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