BaZrO3
Barium zirconate · BZ
Barium zirconate is a ceramic oxide material known for its high chemical stability and refractory properties. It is widely investigated for its potential in advanced energy technologies due to its ability to conduct protons when appropriately doped.
Overview
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.
3.04–3.12 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
13
3 databases, 2 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| 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 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 5.98 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 6.44 |
| Pm-3m (No. 221) | — | — | — | — | — |
| Pm-3m (No. 221) | — | — | — | — | — |
| Pm-3m (No. 221) | — | — | — | — | — |
| Pm-3m (No. 221) | Cubic | — | — | — | 6.44 |
| I4/mcm (No. 140) | Tetragonal | — | — | — | 6.19 |
| Pm-3m (No. 221) | — | — | — | — | — |
| I4/mcm (No. 140) | — | — | — | — | — |
| Pm-3m (No. 221) | Cubic | — | — | — | 5.96 |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting BaZrO3.
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Uses
Applications
Where Barium zirconate is used.
Proton-conducting fuel cellsGas sensorsDielectric resonatorsThermal barrier coatings
Reference
Frequently Asked Questions
Common questions about Barium zirconate, answered from cross-validated data.
What is BaZrO3?
Barium zirconate is a ceramic oxide material known for its high chemical stability and refractory properties. It is widely investigated for its potential in advanced energy technologies due to its ability to conduct protons when appropriately doped.
More questions
What is BaZrO3 used for?
Barium zirconate (BaZrO3) is used in proton-conducting fuel cells, gas sensors, dielectric resonators, and thermal barrier coatings.
What is the band gap of BaZrO3?
Barium zirconate (BaZrO3) has a DFT-computed band gap of 3.04–3.12 eV across 13 reported structures.
Is BaZrO3 a metal, semiconductor, or insulator?
With a wide band gap up to 3.12 eV it is an insulator / wide-band-gap material.
Is BaZrO3 thermodynamically stable?
Yes — Barium zirconate (BaZrO3) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of BaZrO3?
The lowest-energy reported polymorph of Barium zirconate (BaZrO3) is tetragonal symmetry, space group I4/mcm (No. 140).
What is the density of BaZrO3?
The computed density of the ground-state structure of Barium zirconate (BaZrO3) is 6.15 g/cm³.
How many polymorphs of BaZrO3 are known?
13 structures of BaZrO3 are reported across 3 databases, spanning 2 distinct space groups.
How is BaZrO3 synthesized?
Literature-reported routes for BaZrO3 include sol-gel (10 procedures documented).
What elements does BaZrO3 contain?
Barium zirconate (BaZrO3) contains Ba, O, and Zr (3 elements).
Where does the data for BaZrO3 come from?
BaZrO3 data is cross-referenced from materials_project, mpaloe, jarvis.
Explore
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).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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