PdSCl
PdSCl is a stable, semiconducting inorganic compound containing palladium, sulfur, and chlorine.
About PdSCl
PdSCl is a distinct ternary compound composed of palladium, sulfur, and chlorine. It is recognized for its stable nature, residing on the thermodynamic convex hull, which indicates a robust structural configuration under standard conditions.
As a semiconducting material, PdSCl offers unique electronic properties that make it a subject of interest for researchers investigating specialized inorganic systems. Its structural diversity is highlighted by multiple documented configurations across various databases, reflecting its complex coordination chemistry.
Key Properties
Cross-validated computational properties for PdSCl, 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 PdSCl. 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 PdSCl, 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. |
|---|---|---|---|---|---|
| — | — | 1.03 | 0.0000 | -0.595 | — |
| P21/c (No. 14) | monoclinic | 0.98 | 0.0000 | -4.497 | 3.99 |
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.0000 | -0.402 | — |
| P21/m (No. 11) | monoclinic | 0.92 | 0.0043 | -0.397 | — |
| P21/m (No. 11) | monoclinic | 1.13 | 0.0204 | -4.476 | 4.19 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.7289 | 0.327 | — |
| Pmmn (No. 59) | orthorhombic | — | — | — | 3.98 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 3.84 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 3.72 |
Applications
Where PdSCl is used.
Frequently Asked Questions
Common questions about PdSCl, answered from cross-validated data.
What is PdSCl?
PdSCl is a stable, semiconducting inorganic compound containing palladium, sulfur, and chlorine.
What is PdSCl used for?
What is the band gap of PdSCl?
Is PdSCl a metal, semiconductor, or insulator?
Is PdSCl thermodynamically stable?
What is the crystal structure of PdSCl?
How many polymorphs of PdSCl are known?
What elements does PdSCl contain?
Where does the data for PdSCl come from?
How It Compares
As a unique ternary system, PdSCl serves as a foundational example of palladium-based chalcogenide-halides. While it currently stands as a singular entry in this context, its position on the convex hull establishes it as a reliable reference point for future investigations into similar multi-anion inorganic frameworks.
Data sources & attribution
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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