K2Pd3S4
K2Pd3S4 is a stable, semiconducting ternary sulfide containing potassium, palladium, and sulfur.
About K2Pd3S4
K2Pd3S4 is a complex ternary sulfide composed of potassium, palladium, and sulfur. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions.
This compound exhibits semiconducting electronic properties, making it an intriguing subject for studies into the transport phenomena of metal-rich chalcogenides. Its specific atomic configuration highlights the diverse bonding environments accessible within the potassium-palladium-sulfur system.
Key Properties
Cross-validated computational properties for K2Pd3S4, aggregated across 4 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 K2Pd3S4. 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 K2Pd3S4, 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. |
|---|---|---|---|---|---|
| — | — | 1.32 | 0.0000 | -0.848 | — |
| Fddd (No. 70) | orthorhombic | 1.19 | 0.0000 | -13.394 | 4.12 |
| Fddd (No. 70) | orthorhombic | 1.14 | 0.0000 | -0.782 | — |
| — | — | 1.10 | 0.0002 | -0.848 | — |
| — | — | 1.10 | 0.0004 | -0.847 | — |
| — | — | — | — | — | 3.04 |
Applications
Where K2Pd3S4 is used.
Frequently Asked Questions
Common questions about K2Pd3S4, answered from cross-validated data.
What is K2Pd3S4?
K2Pd3S4 is a stable, semiconducting ternary sulfide containing potassium, palladium, and sulfur.
What is K2Pd3S4 used for?
What is the band gap of K2Pd3S4?
Is K2Pd3S4 a metal, semiconductor, or insulator?
Is K2Pd3S4 thermodynamically stable?
What is the crystal structure of K2Pd3S4?
What is the density of K2Pd3S4?
How many polymorphs of K2Pd3S4 are known?
What elements does K2Pd3S4 contain?
Where does the data for K2Pd3S4 come from?
How It Compares
As a distinct ternary sulfide, K2Pd3S4 serves as a foundational example of stable palladium-based chalcogenide phases. It occupies a unique position in materials space, demonstrating how the incorporation of alkali metals can stabilize complex transition metal sulfide 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)
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
Analyze K2Pd3S4 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →