BaPdO5
BaPdO5 is a semiconducting barium palladium oxide that exists as a metastable phase in solid-state chemistry.
About BaPdO5
BaPdO5 is a complex oxide containing barium, palladium, and oxygen. As a semiconducting material, it represents a specialized composition within the broader landscape of transition metal oxides, characterized by its unique stoichiometry and electronic behavior.
Despite its existence in multiple structural databases, the compound is identified as being thermodynamically unstable relative to its constituent phases. This metastability makes it a subject of interest for researchers studying synthetic pathways and the stabilization of non-equilibrium oxide phases.
Key Properties
Cross-validated computational properties for BaPdO5, 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.
Reported Structures
Lowest-energy structures reported for BaPdO5, 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. |
|---|---|---|---|---|---|
| P2/c (No. 13) | monoclinic | 0.35 | 0.1881 | -5.604 | 5.53 |
| P2/c (No. 13) | monoclinic | 0.00 | 0.4997 | -5.292 | 4.67 |
| P2/c (No. 13) | Monoclinic | — | — | — | 5.53 |
| P2/c (No. 13) | Monoclinic | — | — | — | 5.93 |
| P2/c (No. 13) | Monoclinic | — | — | — | 5.77 |
| P2/c (No. 13) | — | — | — | — | — |
Frequently Asked Questions
Common questions about BaPdO5, answered from cross-validated data.
What is BaPdO5?
BaPdO5 is a semiconducting barium palladium oxide that exists as a metastable phase in solid-state chemistry.
What is the band gap of BaPdO5?
Is BaPdO5 a metal, semiconductor, or insulator?
Is BaPdO5 thermodynamically stable?
What is the crystal structure of BaPdO5?
What is the density of BaPdO5?
How many polymorphs of BaPdO5 are known?
What elements does BaPdO5 contain?
Where does the data for BaPdO5 come from?
How It Compares
As a unique oxide composition, BaPdO5 occupies a niche position in materials science. Unlike more common, highly stable perovskite-structured oxides, this compound sits above the thermodynamic hull, highlighting the challenges in synthesizing and maintaining such complex palladium-based structures.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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