PPd3
PPd3 is a thermodynamically stable metallic alloy of phosphorus and palladium used in catalytic research.
About PPd3
PPd3 is a metallic phosphide compound belonging to the platinum-group alloy catalyst class. Its position on the convex hull confirms its thermodynamic stability, making it a robust candidate for chemical processes requiring durable metallic catalysts. The compound is characterized by its high structural versatility, supported by a significant number of reported crystal structures across major materials databases. This structural diversity underscores its importance in fundamental research regarding metal-phosphorus bonding and catalytic surface behavior.
Key Properties
Cross-validated computational properties for PPd3, 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 PPd3. 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 PPd3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0000 | -5.717 | 9.90 |
| C2/m (No. 12) | Monoclinic | — | — | — | 8.71 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 9.08 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 9.54 |
| C2 (No. 5) | Monoclinic | — | — | — | 7.14 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 7.92 |
| Amm2 (No. 38) | Orthorhombic | — | — | — | 8.65 |
| P1 (No. 1) | Triclinic | — | — | — | 7.87 |
| P1 (No. 1) | Triclinic | — | — | — | 7.73 |
| P1 (No. 1) | Triclinic | — | — | — | 7.74 |
| Cm (No. 8) | Monoclinic | — | — | — | 9.92 |
| Cm (No. 8) | Monoclinic | — | — | — | 10.03 |
Applications
Where PPd3 is used.
Frequently Asked Questions
Common questions about PPd3, answered from cross-validated data.
What is PPd3?
PPd3 is a thermodynamically stable metallic alloy of phosphorus and palladium used in catalytic research.
What is PPd3 used for?
What is the band gap of PPd3?
Is PPd3 a metal, semiconductor, or insulator?
Is PPd3 thermodynamically stable?
What is the crystal structure of PPd3?
What is the density of PPd3?
How many polymorphs of PPd3 are known?
What elements does PPd3 contain?
Where does the data for PPd3 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse family of platinum-group alloys, PPd3 distinguishes itself through its specific stoichiometry compared to siblings like BaPd or Ga2Ru. While many members of this class are utilized for their unique electronic properties in industrial synthesis, PPd3 is particularly notable for its stability, offering a reliable metallic framework that contrasts with the more complex intermetallic phases found in systems like P3Ru.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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