O3PdSe
Palladium selenium trioxide is a complex inorganic compound containing palladium, selenium, and oxygen. It is primarily studied in the context of solid-state chemistry and materials science research for its unique structural properties.
OPdSe
Overview
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.
0.82–1.06 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
5
4 databases, 3 space groups
Validation
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.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
materials_project, nomad
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
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 | 1.06 | 0.0000 | -5.737 | 5.01 |
| C2/m (No. 12) | monoclinic | 0.82 | 0.0047 | -5.732 | 5.11 |
| No. 0 | unknown | — | — | — | 0.84 |
| P21/m (No. 11) | — | — | — | — | — |
| — | — | — | — | — | — |
Uses
Applications
Where O3PdSe is used.
Solid-state chemistry researchMaterials science investigations
Reference
Frequently Asked Questions
Common questions about O3PdSe, answered from cross-validated data.
What is O3PdSe?
Palladium selenium trioxide is a complex inorganic compound containing palladium, selenium, and oxygen. It is primarily studied in the context of solid-state chemistry and materials science research for its unique structural properties.
More questions
What is O3PdSe used for?
O3PdSe is used in solid-state chemistry research and materials science investigations.
What is the band gap of O3PdSe?
O3PdSe has a DFT-computed band gap of 0.82–1.06 eV across 5 reported structures.
Is O3PdSe a metal, semiconductor, or insulator?
With a band gap up to 1.06 eV it is a semiconductor.
Is O3PdSe thermodynamically stable?
Yes — O3PdSe sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of O3PdSe?
The lowest-energy reported polymorph of O3PdSe is monoclinic symmetry, space group P21/m (No. 11).
What is the density of O3PdSe?
The computed density of the ground-state structure of O3PdSe is 5.01 g/cm³.
How many polymorphs of O3PdSe are known?
5 structures of O3PdSe are reported across 4 databases, spanning 3 distinct space groups.
What elements does O3PdSe contain?
O3PdSe contains O, Pd, and Se (3 elements).
Where does the data for O3PdSe come from?
O3PdSe data is cross-referenced from materials_project, cod, nomad, alexandria.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- alexandria — Data from alexandria.
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