PdSe2O5
PdSe2O5 is a stable, semiconducting palladium selenide oxide used in materials science research.
About PdSe2O5
PdSe2O5 is a distinct palladium-based selenide oxide that exhibits semiconducting electronic properties. As a thermodynamically stable compound residing on the convex hull, it represents a robust phase within its chemical system, offering a reliable structural framework for materials research.
Its unique composition makes it a subject of interest for exploring electronic and optical behaviors in complex oxide systems. The existence of multiple reported structures highlights its structural versatility and potential for tuning physical properties through synthesis conditions.
Key Properties
Cross-validated computational properties for PdSe2O5, 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 PdSe2O5. 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 PdSe2O5, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 0.90 | 0.0000 | -0.702 | — |
| — | — | 0.84 | 0.0000 | -0.892 | — |
| C2/c (No. 15) | monoclinic | 1.01 | 0.0009 | -5.691 | 4.79 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.27 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.38 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.93 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.60 |
Applications
Where PdSe2O5 is used.
Frequently Asked Questions
Common questions about PdSe2O5, answered from cross-validated data.
What is PdSe2O5?
PdSe2O5 is a stable, semiconducting palladium selenide oxide used in materials science research.
What is PdSe2O5 used for?
What is the band gap of PdSe2O5?
Is PdSe2O5 a metal, semiconductor, or insulator?
Is PdSe2O5 thermodynamically stable?
What is the crystal structure of PdSe2O5?
How many polymorphs of PdSe2O5 are known?
What elements does PdSe2O5 contain?
Where does the data for PdSe2O5 come from?
How It Compares
As a specialized palladium selenide oxide, PdSe2O5 serves as a unique entry in the landscape of ternary chalcogenide oxides, providing a stable platform for investigating the interplay between transition metal d-orbitals and chalcogen-oxygen networks.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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