PdS
palladium monosulfide · palladium sulfide
Palladium monosulfide is a stable, metallic compound composed of palladium and sulfur that is frequently studied for its structural and electronic properties.
About palladium monosulfide
Palladium monosulfide is a binary chalcogenide that exhibits metallic electronic character. As a thermodynamically stable compound residing on the convex hull, it represents a robust phase within the palladium-sulfur system, characterized by high structural reliability and extensive experimental documentation across multiple databases. Its metallic nature distinguishes it from many other metal sulfides that often function as semiconductors or insulators. This material is of significant interest in catalysis and materials science due to its stable coordination environment and the unique electronic properties afforded by the palladium-sulfur bonding network.
Key Properties
Cross-validated computational properties for palladium monosulfide, 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 PdS. 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 PdS, 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. |
|---|---|---|---|---|---|
| P42/m (No. 84) | tetragonal | 0.04 | 0.0000 | -0.410 | — |
| — | — | 0.00 | 0.0000 | -0.501 | — |
| P42/m (No. 84) | tetragonal | 0.00 | 0.0000 | -15.955 | 6.62 |
| — | — | 0.00 | 0.0007 | -0.500 | — |
| — | — | 0.00 | 0.0074 | -0.494 | — |
| — | — | 0.00 | 0.1358 | -0.365 | — |
| — | — | 0.00 | 0.1863 | -0.315 | — |
| — | — | 0.00 | 0.2096 | -0.291 | — |
| — | — | 0.00 | 0.2100 | -0.291 | — |
| — | — | 0.00 | 0.2102 | -0.291 | — |
| — | — | 0.00 | 0.2109 | -0.290 | — |
| — | — | 0.00 | 0.2598 | -0.241 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting PdS.
Applications
Where palladium monosulfide is used.
Frequently Asked Questions
Common questions about palladium monosulfide, answered from cross-validated data.
What is PdS?
Palladium monosulfide is a stable, metallic compound composed of palladium and sulfur that is frequently studied for its structural and electronic properties.
What is PdS used for?
What is the band gap of PdS?
Is PdS a metal, semiconductor, or insulator?
Is PdS thermodynamically stable?
What is the crystal structure of PdS?
How many polymorphs of PdS are known?
How is PdS synthesized?
What elements does PdS contain?
Where does the data for PdS come from?
How It Compares
As a standalone binary compound in this context, palladium monosulfide serves as a fundamental reference point for palladium-based chalcogenides. Its position on the convex hull ensures it is a highly stable phase, making it a primary subject for studies involving metal-sulfur interactions and the development of advanced catalytic materials.
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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