PdSe2
PdSe2 is a stable, semiconducting alloy composed of palladium and selenium that is primarily investigated for its catalytic potential.
About PdSe2
PdSe2 is a thermodynamically stable compound within the platinum-group alloy catalyst family. Characterized by its semiconducting electronic nature, this material represents a significant subject of study due to its structural robustness and favorable energetic positioning on the convex hull.
Its distinct electronic configuration makes it a compelling candidate for specialized catalytic applications. With a wealth of structural data available, researchers utilize this compound to explore the intersection of noble metal chemistry and semiconductor physics in high-performance materials.
Key Properties
Cross-validated computational properties for PdSe2, 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 PdSe2. 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 PdSe2, 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. |
|---|---|---|---|---|---|
| Pbca (No. 61) | orthorhombic | 0.40 | 0.0000 | -17.521 | 6.36 |
| — | — | 0.00 | 0.0000 | -0.282 | — |
| P-3m1 (No. 164) | trigonal | 0.00 | 0.0000 | -0.304 | — |
| — | — | 0.00 | 0.0017 | -0.280 | — |
| — | — | 0.00 | 0.0122 | -0.270 | — |
| — | — | 0.00 | 0.0155 | -0.266 | — |
| — | — | 0.00 | 0.0155 | -0.266 | — |
| — | — | 0.00 | 0.0194 | -0.262 | — |
| — | — | 0.00 | 0.0220 | -0.260 | — |
| Pbca (No. 61) | orthorhombic | 0.00 | 0.0452 | -0.258 | — |
| — | — | 0.00 | 0.0512 | -0.231 | — |
| P21/c (No. 14) | monoclinic | 1.61 | 0.0555 | -17.465 | 1.31 |
Applications
Where PdSe2 is used.
Frequently Asked Questions
Common questions about PdSe2, answered from cross-validated data.
What is PdSe2?
PdSe2 is a stable, semiconducting alloy composed of palladium and selenium that is primarily investigated for its catalytic potential.
What is PdSe2 used for?
What is the band gap of PdSe2?
Is PdSe2 a metal, semiconductor, or insulator?
Is PdSe2 thermodynamically stable?
What is the crystal structure of PdSe2?
What is the density of PdSe2?
How many polymorphs of PdSe2 are known?
What elements does PdSe2 contain?
Where does the data for PdSe2 come from?
How It Compares
Within the platinum-group alloy catalysts class.
Within the diverse group of platinum-group alloys, PdSe2 stands out for its semiconducting behavior compared to the more metallic or intermetallic nature of siblings like BaPd or LaRh. While many members of this class, such as IrSe2, share similar chalcogenide components, PdSe2 is particularly noted for its structural stability and the extensive body of research defining its varied polymorphic forms.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- 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)
- 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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