BaO6SrZr2
BaO6SrZr2 is a metastable, wide-band-gap insulating oxide containing barium, strontium, and zirconium.
About BaO6SrZr2
BaO6SrZr2 is a complex oxide composed of barium, strontium, zirconium, and oxygen. As a wide-band-gap insulator, it exhibits electronic properties characteristic of highly stable ceramic-like materials, making it an interesting candidate for dielectric research. Its metastable nature suggests unique structural configurations that are currently being mapped across multiple crystallographic databases. This compound represents a specialized niche in oxide materials science where precise atomic arrangement dictates its insulating behavior. Because it is not yet widely classified, it serves as a subject of investigation for researchers looking to expand the library of functional complex oxides. Its structural diversity, evidenced by multiple reported forms, highlights the complexity of its phase space.
Key Properties
Cross-validated computational properties for BaO6SrZr2, 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 BaO6SrZr2, 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. |
|---|---|---|---|---|---|
| Cmmm (No. 65) | orthorhombic | 3.12 | 0.0278 | -8.662 | 5.54 |
| P4/mmm (No. 123) | tetragonal | 3.17 | 0.0282 | -8.662 | 5.54 |
| — | — | — | — | — | 5.54 |
| — | — | — | — | — | — |
Applications
Where BaO6SrZr2 is used.
Frequently Asked Questions
Common questions about BaO6SrZr2, answered from cross-validated data.
What is BaO6SrZr2?
BaO6SrZr2 is a metastable, wide-band-gap insulating oxide containing barium, strontium, and zirconium.
What is BaO6SrZr2 used for?
What is the band gap of BaO6SrZr2?
Is BaO6SrZr2 a metal, semiconductor, or insulator?
Is BaO6SrZr2 thermodynamically stable?
What is the crystal structure of BaO6SrZr2?
What is the density of BaO6SrZr2?
How many polymorphs of BaO6SrZr2 are known?
What elements does BaO6SrZr2 contain?
Where does the data for BaO6SrZr2 come from?
How It Compares
As a unique complex oxide, BaO6SrZr2 stands as an independent subject of study within the broader field of alkaline earth zirconates. Unlike more common binary or simple ternary oxides, this quaternary system offers a distinct structural profile that requires further experimental validation to fully understand its role in insulating material technologies.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- alexandria — Data from alexandria.
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