P2Pd
P2Pd is a stable, semiconducting phosphide used primarily in advanced catalytic research and materials development.
About P2Pd
P2Pd is a semiconducting phosphide that sits firmly on the convex hull, indicating high thermodynamic stability. Its electronic properties and structural robustness make it a compelling candidate for specialized catalytic applications where stable, non-metallic behavior is required. The material is characterized by a high degree of structural complexity, as evidenced by its extensive representation across multiple crystallographic databases. This wealth of structural data underscores its significance in materials science research, providing a foundation for understanding how its atomic arrangement influences its chemical reactivity. As a member of the platinum-group alloy catalyst family, P2Pd bridges the gap between traditional metallic catalysts and more complex semiconducting materials. Its role is particularly relevant in high-performance chemical synthesis where precise electronic control is necessary.
Key Properties
Cross-validated computational properties for P2Pd, 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 P2Pd. 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 P2Pd, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 0.55 | 0.0000 | -0.427 | — |
| — | — | 0.46 | 0.0000 | -0.598 | — |
| C2/c (No. 15) | monoclinic | 0.34 | 0.0000 | -5.765 | 5.54 |
| — | — | 0.30 | 0.0500 | -0.548 | — |
| — | — | 0.00 | 0.2696 | -0.329 | — |
| — | — | 0.00 | 0.9231 | 0.325 | — |
| P-1 (No. 2) | triclinic | — | — | — | 6.66 |
| P1 (No. 1) | triclinic | — | — | — | 6.37 |
| P1 (No. 1) | triclinic | — | — | — | 7.81 |
| P1 (No. 1) | triclinic | — | — | — | 7.74 |
| P1 (No. 1) | triclinic | — | — | — | 5.15 |
| P1 (No. 1) | triclinic | — | — | — | 6.29 |
Applications
Where P2Pd is used.
Frequently Asked Questions
Common questions about P2Pd, answered from cross-validated data.
What is P2Pd?
P2Pd is a stable, semiconducting phosphide used primarily in advanced catalytic research and materials development.
What is P2Pd used for?
What is the band gap of P2Pd?
Is P2Pd a metal, semiconductor, or insulator?
Is P2Pd thermodynamically stable?
What is the crystal structure of P2Pd?
How many polymorphs of P2Pd are known?
What elements does P2Pd contain?
Where does the data for P2Pd come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloy catalysts, P2Pd distinguishes itself through its semiconducting nature, contrasting with the more metallic behavior typically observed in siblings like BaPd or LaRh. While compounds such as As2Pt and As2Ir share similar pnictide-based structural motifs, P2Pd occupies a unique niche due to its specific phosphorus-palladium coordination, offering a distinct alternative for catalytic processes that require specific electronic band structures.
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)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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