PdSe
palladium selenide
Palladium selenide is a stable semiconducting alloy composed of palladium and selenium used primarily in catalytic research.
About palladium selenide
Palladium selenide is a thermodynamically stable compound within the platinum-group alloy family. Its semiconducting electronic character distinguishes it from many metallic counterparts, offering unique pathways for charge transfer in chemical environments.
Due to its position on the convex hull, this material exhibits robust structural integrity. It is a highly studied subject in materials science, supported by a vast array of reported structural configurations that highlight its versatility in catalytic applications.
Key Properties
Cross-validated computational properties for palladium selenide, 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 PdSe. 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 PdSe, 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 | 0.00 | 0.0000 | -19.028 | 7.68 |
| P42/mbc (No. 135) | tetragonal | 0.18 | 0.0008 | -19.027 | 7.66 |
| C2/m (No. 12) | Monoclinic | — | — | — | 6.09 |
| Cmc21 (No. 36) | Orthorhombic | — | — | — | 6.88 |
| Cmm2 (No. 35) | Orthorhombic | — | — | — | 10.93 |
| Cmm2 (No. 35) | Orthorhombic | — | — | — | 6.45 |
| Cmm2 (No. 35) | Orthorhombic | — | — | — | 8.63 |
| C2/c (No. 15) | Monoclinic | — | — | — | 12.06 |
| P-1 (No. 2) | Triclinic | — | — | — | 5.79 |
| P-1 (No. 2) | Triclinic | — | — | — | 8.57 |
| C2/c (No. 15) | Monoclinic | — | — | — | 11.17 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 6.09 |
Applications
Where palladium selenide is used.
Frequently Asked Questions
Common questions about palladium selenide, answered from cross-validated data.
What is PdSe?
Palladium selenide is a stable semiconducting alloy composed of palladium and selenium used primarily in catalytic research.
What is PdSe used for?
What is the band gap of PdSe?
Is PdSe a metal, semiconductor, or insulator?
Is PdSe thermodynamically stable?
What is the crystal structure of PdSe?
What is the density of PdSe?
How many polymorphs of PdSe are known?
What elements does PdSe contain?
Where does the data for PdSe come from?
How It Compares
Within the platinum-group alloy catalysts class.
Unlike metallic members of the platinum-group alloy class such as LaRh or BaPd, PdSe is characterized by its semiconducting behavior. While compounds like As2Pt or IrSe2 are often explored for their specific coordination geometries, PdSe stands out for its structural stability and the breadth of its documented phases, making it a reliable candidate for specialized catalytic research.
Related Compounds
Other Platinum-Group Alloy Catalysts in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
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