Ba3UO6
Ba3UO6 is a semiconducting ternary oxide of barium and uranium that is considered a promising target for experimental synthesis.
About Ba3UO6
Ba3UO6 is a ternary oxide composed of barium, uranium, and oxygen. As a semiconducting material, it represents a complex coordination environment that is of significant interest for fundamental solid-state research and potential electronic applications.
This compound is noted for being near the thermodynamic hull, suggesting it is a viable candidate for experimental synthesis. With multiple reported structures across various databases, it remains a subject of ongoing investigation for its structural versatility and electronic properties.
Key Properties
Cross-validated computational properties for Ba3UO6, 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 Ba3UO6, 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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 2.16 | 0.0230 | -7.981 | 6.25 |
| Fm-3m (No. 225) | — | — | — | — | — |
| Fm-3m (No. 225) | Cubic | — | — | — | 6.43 |
| Fm-3m (No. 225) | Cubic | — | — | — | 6.25 |
| Fm-3m (No. 225) | Cubic | — | — | — | 6.61 |
Applications
Where Ba3UO6 is used.
Frequently Asked Questions
Common questions about Ba3UO6, answered from cross-validated data.
What is Ba3UO6?
Ba3UO6 is a semiconducting ternary oxide of barium and uranium that is considered a promising target for experimental synthesis.
What is Ba3UO6 used for?
What is the band gap of Ba3UO6?
Is Ba3UO6 a metal, semiconductor, or insulator?
Is Ba3UO6 thermodynamically stable?
What is the crystal structure of Ba3UO6?
What is the density of Ba3UO6?
How many polymorphs of Ba3UO6 are known?
What elements does Ba3UO6 contain?
Where does the data for Ba3UO6 come from?
How It Compares
As a unique ternary oxide, Ba3UO6 serves as an important reference point for understanding the structural behavior of uranium-based perovskite-like systems and the influence of barium coordination on electronic transport properties.
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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