Ba4PdO6
Barium palladate is an inorganic complex oxide containing palladium in a high oxidation state. It is primarily studied by researchers in solid-state chemistry for its unique structural properties and electronic behavior.
BaOPd
Overview
Key Properties
Cross-validated computational properties for Ba4PdO6, 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.
1.27 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
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Ba4PdO6, 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. |
|---|---|---|---|---|---|
| R-3c (No. 167) | trigonal | 1.27 | 0.0000 | -6.289 | 6.39 |
| R-3c (No. 167) | — | — | — | — | — |
| R-3c (No. 167) | Trigonal | — | — | — | 6.24 |
| R-3c (No. 167) | Trigonal | — | — | — | 6.66 |
| R-3c (No. 167) | Trigonal | — | — | — | 6.49 |
Uses
Applications
Where Ba4PdO6 is used.
Solid-state chemistry researchMaterials science studiesCatalysis research
Reference
Frequently Asked Questions
Common questions about Ba4PdO6, answered from cross-validated data.
What is Ba4PdO6?
Barium palladate is an inorganic complex oxide containing palladium in a high oxidation state. It is primarily studied by researchers in solid-state chemistry for its unique structural properties and electronic behavior.
More questions
What is Ba4PdO6 used for?
Ba4PdO6 is used in solid-state chemistry research, materials science studies, and catalysis research.
What is the band gap of Ba4PdO6?
Ba4PdO6 has a DFT-computed band gap of 1.27 eV across 5 reported structures.
Is Ba4PdO6 a metal, semiconductor, or insulator?
With a band gap up to 1.27 eV it is a semiconductor.
Is Ba4PdO6 thermodynamically stable?
Yes — Ba4PdO6 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Ba4PdO6?
The lowest-energy reported polymorph of Ba4PdO6 is trigonal symmetry, space group R-3c (No. 167).
What is the density of Ba4PdO6?
The computed density of the ground-state structure of Ba4PdO6 is 6.39 g/cm³.
How many polymorphs of Ba4PdO6 are known?
5 structures of Ba4PdO6 are reported across 3 databases, spanning 1 distinct space group.
What elements does Ba4PdO6 contain?
Ba4PdO6 contains Ba, O, and Pd (3 elements).
Where does the data for Ba4PdO6 come from?
Ba4PdO6 data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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