K2PdSe2
K2PdSe2 is a stable, semiconducting alloy containing potassium, palladium, and selenium that is studied for its unique electronic properties.
About K2PdSe2
K2PdSe2 is a thermodynamically stable compound within the platinum-group alloy catalyst class. As a semiconducting material, it exhibits distinct electronic behavior that distinguishes it from more metallic alloy counterparts. Its presence on the convex hull indicates high structural integrity, making it a reliable subject for fundamental materials research.
This compound is characterized by its specific arrangement of potassium, palladium, and selenium atoms, which contribute to its semiconducting nature. It serves as a valuable model for understanding how platinum-group elements can be integrated into complex lattice structures to tune electronic properties for potential catalytic or sensing applications.
Key Properties
Cross-validated computational properties for K2PdSe2, 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 K2PdSe2. 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 K2PdSe2, 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. |
|---|---|---|---|---|---|
| Immm (No. 71) | orthorhombic | 0.88 | 0.0000 | -0.975 | — |
| — | — | 0.86 | 0.0000 | -0.910 | — |
| Immm (No. 71) | orthorhombic | 0.72 | 0.0000 | -3.966 | 4.19 |
| — | — | 1.05 | 0.0124 | -0.897 | — |
| — | — | 0.79 | 0.0247 | -0.885 | — |
| Cmmm (No. 65) | orthorhombic | — | — | — | 3.95 |
Applications
Where K2PdSe2 is used.
Frequently Asked Questions
Common questions about K2PdSe2, answered from cross-validated data.
What is K2PdSe2?
K2PdSe2 is a stable, semiconducting alloy containing potassium, palladium, and selenium that is studied for its unique electronic properties.
What is K2PdSe2 used for?
What is the band gap of K2PdSe2?
Is K2PdSe2 a metal, semiconductor, or insulator?
Is K2PdSe2 thermodynamically stable?
What is the crystal structure of K2PdSe2?
How many polymorphs of K2PdSe2 are known?
What elements does K2PdSe2 contain?
Where does the data for K2PdSe2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike metallic catalysts such as BaPd or LaRh, K2PdSe2 functions as a semiconductor, placing it in a unique niche within the platinum-group alloy family. While many members of this class, such as IrSe2 or GeRu, are primarily investigated for their metallic or superconducting traits, K2PdSe2 provides a distinct electronic profile that broadens the functional diversity of the group.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
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)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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