P2Pd3S8
P2Pd3S8 is a thermodynamically stable semiconducting compound containing phosphorus, palladium, and sulfur.
About P2Pd3S8
P2Pd3S8 is a complex inorganic compound composed of phosphorus, palladium, and sulfur. As a thermodynamically stable material situated on the convex hull, it represents a robust structural arrangement that is well-supported by multiple reported experimental and computational entries across various databases.
This material exhibits semiconducting electronic character, making it an interesting candidate for electronic and optoelectronic research. Its unique stoichiometry and stable nature provide a foundation for investigating how transition metal chalcogenides with phosphorus incorporation can influence charge transport and material functionality.
Key Properties
Cross-validated computational properties for P2Pd3S8, 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 P2Pd3S8. 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 P2Pd3S8, 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. |
|---|---|---|---|---|---|
| P-3m1 (No. 164) | trigonal | 1.60 | 0.0000 | -5.210 | 3.36 |
| — | — | 1.59 | 0.0000 | -0.540 | — |
| P-3m1 (No. 164) | trigonal | 1.54 | 0.0000 | -0.324 | — |
| P-3m1 (No. 164) | trigonal | 1.85 | — | -4.358 | 3.21 |
| P-3m1 (No. 164) | trigonal | 1.81 | — | -4.358 | 3.24 |
| P-3m1 (No. 164) | trigonal | — | — | — | 3.61 |
Applications
Where P2Pd3S8 is used.
Frequently Asked Questions
Common questions about P2Pd3S8, answered from cross-validated data.
What is P2Pd3S8?
P2Pd3S8 is a thermodynamically stable semiconducting compound containing phosphorus, palladium, and sulfur.
What is P2Pd3S8 used for?
What is the band gap of P2Pd3S8?
Is P2Pd3S8 a metal, semiconductor, or insulator?
Is P2Pd3S8 thermodynamically stable?
What is the crystal structure of P2Pd3S8?
What is the density of P2Pd3S8?
How many polymorphs of P2Pd3S8 are known?
What elements does P2Pd3S8 contain?
Where does the data for P2Pd3S8 come from?
How It Compares
As a distinct ternary phase, P2Pd3S8 occupies a unique niche within the broader landscape of palladium-based chalcogenides. While many similar compounds are often investigated for their catalytic or conductive properties, this specific stoichiometry stands out due to its inherent thermodynamic stability, which distinguishes it from more metastable or transient phases frequently encountered in high-pressure or synthetic material discovery.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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