Ba4ZrO6
Ba4ZrO6 is a metastable, insulating perovskite oxide used primarily in advanced materials research.
About Ba4ZrO6
Ba4ZrO6 is a complex oxide belonging to the perovskite family, notable for its insulating electronic character. As a metastable phase, it represents a unique structural arrangement within the barium-zirconium-oxygen system, offering researchers a distinct configuration for exploring oxide stability and electronic behavior.
This compound is primarily utilized in fundamental materials science research, where its specific structural properties are investigated to understand the limits of perovskite stability. Its status as a metastable material makes it a subject of interest for studies focusing on phase transitions and the synthesis of complex oxide architectures.
Key Properties
Cross-validated computational properties for Ba4ZrO6, 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 Ba4ZrO6, 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. |
|---|---|---|---|---|---|
| R-3c (No. 167) | trigonal | 3.23 | 0.0542 | -7.330 | 5.82 |
| R-3c (No. 167) | — | — | — | — | — |
| R-3c (No. 167) | Trigonal | — | — | — | 5.82 |
| R-3c (No. 167) | Trigonal | — | — | — | 6.21 |
| R-3c (No. 167) | Trigonal | — | — | — | 6.02 |
Applications
Where Ba4ZrO6 is used.
Frequently Asked Questions
Common questions about Ba4ZrO6, answered from cross-validated data.
What is Ba4ZrO6?
Ba4ZrO6 is a metastable, insulating perovskite oxide used primarily in advanced materials research.
What is Ba4ZrO6 used for?
What is the band gap of Ba4ZrO6?
Is Ba4ZrO6 a metal, semiconductor, or insulator?
Is Ba4ZrO6 thermodynamically stable?
What is the crystal structure of Ba4ZrO6?
What is the density of Ba4ZrO6?
How many polymorphs of Ba4ZrO6 are known?
What elements does Ba4ZrO6 contain?
Where does the data for Ba4ZrO6 come from?
How It Compares
Within the perovskite oxides class.
Unlike the highly stable and widely utilized BaTiO3, which serves as a cornerstone of the perovskite class, Ba4ZrO6 exists in a metastable state that demands precise synthesis conditions. While siblings like LaMnO3 or LaFeO3 are frequently studied for their magnetic and electronic properties, Ba4ZrO6 is distinguished by its insulating nature and its specific role as a less common, structurally complex variant within the broader perovskite oxide family.
Related Compounds
Other Perovskite Oxides in the database.
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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