BaZrO3
Barium zirconate · BZO
Barium zirconate is a stable, wide-band-gap perovskite oxide used primarily as a high-performance insulating material in electronic and ceramic applications.
About Barium zirconate
Barium zirconate is a prominent member of the perovskite oxide family, characterized by its robust thermodynamic stability and significant insulating behavior. Its structural integrity and chemical inertness make it a highly reliable material for demanding environments where electronic performance must be maintained under extreme conditions.
Due to its wide-band-gap nature, this compound is frequently utilized as a substrate or buffer layer in the fabrication of thin-film devices. Its ability to remain stable while supporting other functional materials positions it as a cornerstone in the development of advanced ceramic components and high-performance electronic systems.
Key Properties
Cross-validated computational properties for Barium zirconate, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of BaZrO3. Tight agreement means computed properties can be trusted without re-running calculations.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
Reported Structures
Lowest-energy structures reported for BaZrO3, 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. |
|---|---|---|---|---|---|
| — | — | 3.51 | 0.0000 | -3.478 | — |
| Pm-3m (No. 221) | cubic | 3.20 | 0.0000 | -3.579 | — |
| I4/mcm (No. 140) | tetragonal | 3.12 | 0.0000 | -8.701 | 6.15 |
| Pm-3m (No. 221) | cubic | 3.04 | 0.0001 | -8.701 | 6.14 |
| Pm-3m (No. 221) | cubic | 3.20 | 0.0002 | -3.579 | — |
| Pm-3m (No. 221) | cubic | 3.25 | 0.0006 | -3.578 | — |
| — | — | 3.29 | 0.0010 | -3.477 | — |
| — | — | 3.32 | 0.0012 | -3.477 | — |
| — | — | 3.42 | 0.0013 | -3.477 | — |
| — | — | 3.51 | 0.0014 | -3.476 | — |
| — | — | 3.49 | 0.0015 | -3.476 | — |
| — | — | 3.50 | 0.0019 | -3.476 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaZrO3.
Applications
Where Barium zirconate is used.
Patent Landscape
2 patents reference BaZrO3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 4374117 | Preparation of ultrafine BaZrO.sub.3 | — | — |
| 3969252 | Dielectric ceramic compositions of BaTiO.sub.3 -BaZrO.sub.3 -CaTiO.sub.3 system | — | — |
Frequently Asked Questions
Common questions about Barium zirconate, answered from cross-validated data.
What is BaZrO3?
Barium zirconate is a stable, wide-band-gap perovskite oxide used primarily as a high-performance insulating material in electronic and ceramic applications.
What is BaZrO3 used for?
What is the band gap of BaZrO3?
Is BaZrO3 a metal, semiconductor, or insulator?
Is BaZrO3 thermodynamically stable?
What is the crystal structure of BaZrO3?
How many polymorphs of BaZrO3 are known?
How is BaZrO3 synthesized?
What elements does BaZrO3 contain?
Where does the data for BaZrO3 come from?
Related Research
How It Compares
Within the perovskite oxides class.
Unlike the metallic or magnetic members of the perovskite class such as LaNiO3 or LaMnO3, BaZrO3 is a chemically inert insulator that lacks the complex electronic transitions found in transition-metal-rich variants. While materials like BaTiO3 are prized for their ferroelectric properties, BaZrO3 is primarily valued for its structural stability and dielectric performance, serving as a reliable structural scaffold compared to the more reactive or magnetically active perovskites in the group.
Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- oqmd — Data from the OQMD (oqmd.org). Cite: Saal et al., JOM 65, 1501 (2013); Kirklin et al., npj Comp. Mater. 1, 15010 (2015). (CC-BY-4.0)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
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