GePdS3
GePdS3 is a thermodynamically stable semiconducting ternary sulfide used in materials science research.
About GePdS3
GePdS3 is a distinct ternary sulfide that exists as a thermodynamically stable phase on the convex hull. Its electronic character as a semiconductor makes it an intriguing candidate for specialized electronic and optoelectronic applications where stable, complex chalcogenide frameworks are required.
Because it maintains structural integrity across multiple reported configurations, this material is of significant interest for fundamental studies in solid-state chemistry. Its unique combination of germanium, palladium, and sulfur allows for a versatile electronic structure that researchers continue to investigate for potential integration into next-generation device architectures.
Key Properties
Cross-validated computational properties for GePdS3, 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 GePdS3. 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 GePdS3, 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. |
|---|---|---|---|---|---|
| — | — | 1.39 | 0.0000 | -0.523 | — |
| C2/m (No. 12) | monoclinic | 1.34 | 0.0000 | -5.094 | 4.01 |
| C2/m (No. 12) | monoclinic | 1.10 | 0.0000 | -0.390 | — |
Applications
Where GePdS3 is used.
Frequently Asked Questions
Common questions about GePdS3, answered from cross-validated data.
What is GePdS3?
GePdS3 is a thermodynamically stable semiconducting ternary sulfide used in materials science research.
What is GePdS3 used for?
What is the band gap of GePdS3?
Is GePdS3 a metal, semiconductor, or insulator?
Is GePdS3 thermodynamically stable?
What is the crystal structure of GePdS3?
What is the density of GePdS3?
How many polymorphs of GePdS3 are known?
What elements does GePdS3 contain?
Where does the data for GePdS3 come from?
How It Compares
As a unique ternary sulfide, GePdS3 represents a specialized structural motif within the broader family of metal-germanium-sulfur compounds. It serves as a stable reference point for exploring the electronic tuning possible when transitioning between different transition metal-based chalcogenide systems.
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)
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