Ba3WO6
Ba3WO6 is a thermodynamically stable, insulating complex oxide of barium and tungsten used in fundamental materials research.
About Ba3WO6
Ba3WO6 is a complex oxide composed of barium, tungsten, and oxygen. As a wide-band-gap insulator, it exhibits robust electronic properties that make it a subject of interest for fundamental materials research and solid-state chemistry. Its position on the convex hull indicates high thermodynamic stability, suggesting it is a reliable phase for experimental investigation.
With multiple reported structures documented across various databases, this compound demonstrates significant structural versatility. Its stability and insulating nature allow it to serve as a foundational material for exploring dielectric behavior and complex oxide synthesis, contributing to our broader understanding of ternary metal oxide systems.
Key Properties
Cross-validated computational properties for Ba3WO6, 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 Ba3WO6, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 3.15 | 0.0000 | -7.705 | 6.29 |
| P-1 (No. 2) | triclinic | 2.82 | 0.0115 | -19.513 | 6.50 |
| Fm-3m (No. 225) | cubic | 2.98 | 0.0675 | -7.638 | 6.12 |
| P1 (No. 1) | triclinic | 2.56 | 0.1037 | -7.602 | 6.25 |
| Fm-3m (No. 225) | Cubic | — | — | — | 6.12 |
| Fm-3m (No. 225) | Cubic | — | — | — | 6.90 |
| Fm-3m (No. 225) | Cubic | — | — | — | 6.49 |
| P1 (No. 1) | Triclinic | — | — | — | 6.29 |
| P1 (No. 1) | Triclinic | — | — | — | 6.93 |
| P1 (No. 1) | Triclinic | — | — | — | 6.53 |
| Fm-3m (No. 225) | — | — | — | — | — |
Applications
Where Ba3WO6 is used.
Frequently Asked Questions
Common questions about Ba3WO6, answered from cross-validated data.
What is Ba3WO6?
Ba3WO6 is a thermodynamically stable, insulating complex oxide of barium and tungsten used in fundamental materials research.
What is Ba3WO6 used for?
What is the band gap of Ba3WO6?
Is Ba3WO6 a metal, semiconductor, or insulator?
Is Ba3WO6 thermodynamically stable?
What is the crystal structure of Ba3WO6?
What is the density of Ba3WO6?
How many polymorphs of Ba3WO6 are known?
What elements does Ba3WO6 contain?
Where does the data for Ba3WO6 come from?
How It Compares
As a standalone representative of its specific ternary oxide composition, Ba3WO6 serves as a key reference point for studying the interplay between heavy alkaline earth metals and transition metal oxides. Its thermodynamic stability distinguishes it as a primary candidate for structural analysis compared to less stable or metastable phases within the broader family of barium tungstates.
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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