BaCoO3
BaCoO3 is a thermodynamically stable semiconducting oxide utilized primarily as a catalyst for oxygen-evolution reactions in electrochemical systems.
About BaCoO3
BaCoO3 is a semiconducting oxide that functions as a robust catalyst for oxygen-evolution reactions. Its position on the thermodynamic convex hull highlights its structural stability, making it a reliable candidate for electrochemical applications requiring consistent performance under operational conditions. The material has been extensively characterized across multiple databases, reflecting its significance in modern materials science research. Its unique electronic configuration allows it to facilitate complex charge transfer processes essential for energy conversion technologies. By providing a stable framework for catalytic activity, this compound plays a vital role in the development of efficient water-splitting systems and related electrochemical energy storage devices.
Key Properties
Cross-validated computational properties for BaCoO3, 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 BaCoO3. 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 BaCoO3, 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. |
|---|---|---|---|---|---|
| — | — | 1.02 | 0.0000 | -1.956 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -2.048 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0000 | -6.827 | 6.16 |
| C2/m (No. 12) | monoclinic | 1.14 | 0.0011 | -6.826 | 5.89 |
| — | — | 0.91 | 0.0029 | -1.953 | — |
| — | — | 0.78 | 0.0236 | -1.932 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0354 | -2.012 | — |
| — | — | 0.00 | 0.1140 | -1.842 | — |
| — | — | 0.00 | 0.1168 | -1.839 | — |
| — | — | 0.00 | 0.1259 | -1.830 | — |
| — | — | 0.00 | 0.1765 | -1.780 | — |
| — | — | 0.00 | 0.1874 | -1.769 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting BaCoO3.
Applications
Where BaCoO3 is used.
Frequently Asked Questions
Common questions about BaCoO3, answered from cross-validated data.
What is BaCoO3?
BaCoO3 is a thermodynamically stable semiconducting oxide utilized primarily as a catalyst for oxygen-evolution reactions in electrochemical systems.
What is BaCoO3 used for?
What is the band gap of BaCoO3?
Is BaCoO3 a metal, semiconductor, or insulator?
Is BaCoO3 thermodynamically stable?
What is the crystal structure of BaCoO3?
How many polymorphs of BaCoO3 are known?
How is BaCoO3 synthesized?
What elements does BaCoO3 contain?
Where does the data for BaCoO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxide oxygen-evolution catalysts, BaCoO3 distinguishes itself through its specific thermodynamic stability compared to more complex layered structures like LiCoO2 or LiNiO2. While many members of this class, such as LaNiO3 or LaMnO3, are prized for their perovskite-related electronic properties, BaCoO3 offers a unique balance of semiconducting behavior that contrasts with the varied metallic or insulating characteristics found in siblings like NiO or BiFeO3.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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