Ba2BiO6Y
Ba2BiO6Y is a thermodynamically stable semiconducting quaternary oxide containing barium, bismuth, yttrium, and oxygen.
About Ba2BiO6Y
Ba2BiO6Y is a complex quaternary oxide that exists as a thermodynamically stable phase on the convex hull. Its electronic character is defined as semiconducting, making it a subject of interest for researchers investigating the interplay between heavy metal cations and oxygen coordination in solid-state systems. The compound is characterized by structural diversity, with multiple reported configurations across various databases. This structural flexibility suggests a nuanced potential for electronic tuning, positioning it as a noteworthy candidate for exploration in functional oxide material development.
Key Properties
Cross-validated computational properties for Ba2BiO6Y, 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 Ba2BiO6Y, 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. |
|---|---|---|---|---|---|
| Pn-3 (No. 201) | cubic | 1.76 | 0.0000 | -7.203 | 6.70 |
| Fm-3m (No. 225) | cubic | 1.82 | 0.0030 | -7.200 | 6.70 |
| Fm-3m (No. 225) | — | — | — | — | — |
| — | — | — | — | — | — |
Applications
Where Ba2BiO6Y is used.
Frequently Asked Questions
Common questions about Ba2BiO6Y, answered from cross-validated data.
What is Ba2BiO6Y?
Ba2BiO6Y is a thermodynamically stable semiconducting quaternary oxide containing barium, bismuth, yttrium, and oxygen.
What is Ba2BiO6Y used for?
What is the band gap of Ba2BiO6Y?
Is Ba2BiO6Y a metal, semiconductor, or insulator?
Is Ba2BiO6Y thermodynamically stable?
What is the crystal structure of Ba2BiO6Y?
What is the density of Ba2BiO6Y?
How many polymorphs of Ba2BiO6Y are known?
What elements does Ba2BiO6Y contain?
Where does the data for Ba2BiO6Y come from?
How It Compares
As a unique quaternary oxide, Ba2BiO6Y represents a distinct structural arrangement within the broader landscape of barium-bismuth-based oxides. Unlike more common binary or ternary counterparts, this material leverages the inclusion of yttrium to stabilize its specific lattice framework, serving as a specialized example of how complex cation substitution influences the stability and electronic behavior of semiconducting oxides.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- alexandria — Data from alexandria.
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