Ba4CaZr5O15
Ba4CaZr5O15 is a metastable, wide-gap insulating oxide belonging to the fluorite-related class of materials investigated for its potential in ionic conduction.
About Ba4CaZr5O15
Ba4CaZr5O15 is a complex oxide belonging to the fluorite-related family of materials, characterized by its wide-band-gap insulating electronic profile. As a metastable phase, it represents a specialized configuration within the broader landscape of oxide-ion conductors, offering unique structural arrangements for ion transport studies.
This compound is primarily of interest in materials science research focused on ionic conductivity and ceramic stability. Its structural complexity and metastable nature make it a subject of significant interest for understanding phase evolution and defect chemistry in high-temperature oxide systems.
Key Properties
Cross-validated computational properties for Ba4CaZr5O15, 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 Ba4CaZr5O15, 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. |
|---|---|---|---|---|---|
| I-42m (No. 121) | tetragonal | 3.14 | 0.0278 | -8.683 | 5.65 |
| P4/mmm (No. 123) | tetragonal | 3.03 | 0.0393 | -8.672 | 5.61 |
| P4/m (No. 83) | tetragonal | 3.09 | 0.0410 | -8.670 | 5.63 |
| Cmmm (No. 65) | orthorhombic | 3.07 | 0.0447 | -8.666 | 5.63 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 5.61 |
| Cmmm (No. 65) | — | — | — | — | — |
| P4/m (No. 83) | — | — | — | — | — |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 5.81 |
| P4/mmm (No. 123) | Tetragonal | — | — | — | 6.07 |
Applications
Where Ba4CaZr5O15 is used.
Frequently Asked Questions
Common questions about Ba4CaZr5O15, answered from cross-validated data.
What is Ba4CaZr5O15?
Ba4CaZr5O15 is a metastable, wide-gap insulating oxide belonging to the fluorite-related class of materials investigated for its potential in ionic conduction.
What is Ba4CaZr5O15 used for?
What is the band gap of Ba4CaZr5O15?
Is Ba4CaZr5O15 a metal, semiconductor, or insulator?
Is Ba4CaZr5O15 thermodynamically stable?
What is the crystal structure of Ba4CaZr5O15?
What is the density of Ba4CaZr5O15?
How many polymorphs of Ba4CaZr5O15 are known?
What elements does Ba4CaZr5O15 contain?
Where does the data for Ba4CaZr5O15 come from?
How It Compares
Within the fluorite oxide-ion conductors class.
Within the class of fluorite-related conductors, Ba4CaZr5O15 occupies a distinct niche compared to more common pyrochlore-structured members like La2Zr2O7 or Y2Zr2O7. While many of its siblings are highly stable and widely utilized for their predictable ionic transport properties, this compound's metastable character provides a unique structural alternative for exploring non-equilibrium phases in zirconate-based ceramic systems.
Related Compounds
Other Fluorite Oxide-Ion Conductors in the database.
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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