BaCeO3
Barium cerate · Barium cerium oxide
Barium cerate is a stable, semiconducting oxide ceramic primarily utilized in the development of high-temperature proton-conducting devices.
About Barium cerate
Barium cerate is a robust, thermodynamically stable oxide that occupies a key position in materials science research due to its structural versatility. As a semiconducting material, it exhibits unique transport properties that make it a subject of extensive investigation across multiple structural configurations.
Its significance lies primarily in its potential for high-temperature electrochemical applications. By facilitating protonic conduction, this compound serves as a foundational material for developing efficient energy conversion systems and advanced sensing technologies.
Key Properties
Cross-validated computational properties for Barium cerate, aggregated across 5 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 BaCeO3. 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 BaCeO3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.45 | 0.0000 | -8.130 | 6.27 |
| Imma (No. 74) | orthorhombic | 2.44 | 0.0000 | -3.402 | — |
| Imma (No. 74) | orthorhombic | 2.46 | 0.0006 | -8.129 | 6.27 |
| R-3c (No. 167) | trigonal | 2.46 | 0.0017 | -3.401 | — |
| R-3c (No. 167) | trigonal | 2.45 | 0.0025 | -8.127 | 6.27 |
| Pm-3m (No. 221) | cubic | 2.30 | 0.0403 | -8.089 | 6.03 |
| Pm-3m (No. 221) | cubic | 2.54 | 0.0427 | -3.360 | — |
| — | — | 0.00 | 0.1533 | -2.780 | — |
| — | — | 0.00 | 0.1612 | -2.772 | — |
| — | — | 0.00 | 0.1655 | -2.768 | — |
| — | — | 0.00 | 0.1678 | -2.766 | — |
| — | — | 0.00 | 0.1752 | -2.758 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaCeO3.
Applications
Where Barium cerate is used.
Patent Landscape
1 patent reference BaCeO3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 10497959 | Chemically stable proton conducting doped BaCeO3 | — | — |
Frequently Asked Questions
Common questions about Barium cerate, answered from cross-validated data.
What is BaCeO3?
Barium cerate is a stable, semiconducting oxide ceramic primarily utilized in the development of high-temperature proton-conducting devices.
What is BaCeO3 used for?
What is the band gap of BaCeO3?
Is BaCeO3 a metal, semiconductor, or insulator?
Is BaCeO3 thermodynamically stable?
What is the crystal structure of BaCeO3?
What is the density of BaCeO3?
How many polymorphs of BaCeO3 are known?
How is BaCeO3 synthesized?
What elements does BaCeO3 contain?
Where does the data for BaCeO3 come from?
How It Compares
As a prominent member of the perovskite-related oxide family, barium cerate is uniquely valued for its chemical stability and its ability to maintain structural integrity under demanding operational conditions, setting it apart as a primary candidate for solid-state electrochemical research.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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