O3PdSe
O3PdSe is a thermodynamically stable, semiconducting palladium selenium oxide used in materials science research.
About O3PdSe
O3PdSe is a distinct palladium-based selenium oxide that exhibits semiconducting electronic behavior. As a thermodynamically stable compound residing on the convex hull, it represents a robust phase that maintains structural integrity under standard conditions. Its unique combination of transition metal, chalcogen, and oxygen atoms makes it an intriguing subject for fundamental materials research.
The material is characterized by its structural diversity, with multiple reported configurations across various databases. This structural flexibility suggests potential for fine-tuning its electronic properties for specialized applications in sensing or optoelectronic technologies where stable semiconductor materials are required.
Key Properties
Cross-validated computational properties for O3PdSe, 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 O3PdSe. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for O3PdSe, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for O3PdSe, 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. |
|---|---|---|---|---|---|
| P21/m (No. 11) | monoclinic | 1.20 | 0.0000 | -5.737 | 5.01 |
| C2/m (No. 12) | monoclinic | 0.82 | 0.0047 | -5.732 | 5.11 |
| P21/m (No. 11) | monoclinic | — | — | 0.000 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 5.12 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.62 |
Applications
Where O3PdSe is used.
Frequently Asked Questions
Common questions about O3PdSe, answered from cross-validated data.
What is O3PdSe?
O3PdSe is a thermodynamically stable, semiconducting palladium selenium oxide used in materials science research.
What is O3PdSe used for?
What is the band gap of O3PdSe?
Is O3PdSe a metal, semiconductor, or insulator?
Is O3PdSe thermodynamically stable?
What is the crystal structure of O3PdSe?
What is the density of O3PdSe?
How many polymorphs of O3PdSe are known?
What elements does O3PdSe contain?
Where does the data for O3PdSe come from?
How It Compares
As a unique inorganic compound, O3PdSe serves as a representative example of complex palladium-chalcogen-oxide systems. While it currently stands as a singular entry in this specific chemical space, its stability on the convex hull positions it as a reliable baseline for future exploration of related ternary or quaternary oxide-chalcogenide materials.
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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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