PdSeO4
PdSeO4 is a stable, semiconducting palladium selenate compound utilized in materials science research.
About PdSeO4
PdSeO4 is a distinct palladium-based selenate that exists as a thermodynamically stable phase on the convex hull. Its electronic character is defined as semiconducting, making it an intriguing candidate for specialized electronic and optoelectronic research applications.
Given its status as a stable compound with multiple documented structural configurations, it serves as a valuable reference point for researchers investigating metal-chalcogen-oxygen frameworks. Its unique compositional makeup allows for exploration into how palladium coordination influences the overall electronic landscape of the material.
Key Properties
Cross-validated computational properties for PdSeO4, 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 PdSeO4. 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 PdSeO4, 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 | 1.15 | 0.0000 | -5.685 | 4.13 |
| C2/c (No. 15) | monoclinic | 1.32 | 0.0079 | -5.678 | 4.57 |
| — | — | 1.22 | 0.0489 | -0.728 | — |
| C2/c (No. 15) | monoclinic | 1.29 | 0.1013 | -0.489 | — |
| — | — | 0.00 | 0.1084 | -0.669 | — |
| — | — | 0.00 | 0.1223 | -0.655 | — |
| P2/m (No. 10) | monoclinic | 0.00 | 0.2087 | -0.382 | — |
| C2/c (No. 15) | monoclinic | — | — | — | 4.13 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.47 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.25 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.63 |
| C2/c (No. 15) | monoclinic | — | — | — | 4.26 |
Applications
Where PdSeO4 is used.
Frequently Asked Questions
Common questions about PdSeO4, answered from cross-validated data.
What is PdSeO4?
PdSeO4 is a stable, semiconducting palladium selenate compound utilized in materials science research.
What is PdSeO4 used for?
What is the band gap of PdSeO4?
Is PdSeO4 a metal, semiconductor, or insulator?
Is PdSeO4 thermodynamically stable?
What is the crystal structure of PdSeO4?
What is the density of PdSeO4?
How many polymorphs of PdSeO4 are known?
What elements does PdSeO4 contain?
Where does the data for PdSeO4 come from?
How It Compares
As a stable palladium selenate, PdSeO4 represents a specific structural archetype within the broader landscape of transition metal oxo-chalcogenides. While it lacks direct structural siblings in this specific dataset, it functions as a critical baseline for understanding the stability and electronic behavior of palladium-based oxyanion compounds.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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