PPdSe
PPdSe is a thermodynamically stable semiconducting alloy composed of phosphorus, palladium, and selenium.
About PPdSe
PPdSe is a distinct semiconducting compound within the platinum-group alloy catalyst family. Its position on the thermodynamic convex hull highlights its inherent stability, making it a reliable candidate for structural and catalytic investigations.
This material serves as a specialized building block in electronic and catalytic research. By leveraging the unique coordination of phosphorus, palladium, and selenium, it provides a stable platform for exploring semiconductor behavior in complex metallic systems.
Key Properties
Cross-validated computational properties for PPdSe, aggregated across 3 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 PPdSe. 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 PPdSe, 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. |
|---|---|---|---|---|---|
| Pbcn (No. 60) | orthorhombic | 0.97 | 0.0000 | -5.237 | 5.89 |
| No. 0 | unknown | — | — | — | 0.77 |
| Pbcn (No. 60) | — | — | — | — | — |
| Pbcn (No. 60) | — | — | — | — | — |
Applications
Where PPdSe is used.
Frequently Asked Questions
Common questions about PPdSe, answered from cross-validated data.
What is PPdSe?
PPdSe is a thermodynamically stable semiconducting alloy composed of phosphorus, palladium, and selenium.
What is PPdSe used for?
What is the band gap of PPdSe?
Is PPdSe a metal, semiconductor, or insulator?
Is PPdSe thermodynamically stable?
What is the crystal structure of PPdSe?
What is the density of PPdSe?
How many polymorphs of PPdSe are known?
What elements does PPdSe contain?
Where does the data for PPdSe come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the broader class of platinum-group alloys, PPdSe stands out for its semiconducting electronic character, which contrasts with the typically metallic behavior found in siblings like BaPd or LaRh. While many members of this group are optimized for high-conductivity applications, PPdSe offers a specialized electronic profile that distinguishes it from more traditional intermetallic catalysts like As2Pt or GeRu.
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).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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