BaCoO2
BaCoO2 is a stable, semiconducting oxide material utilized primarily for its catalytic properties in oxygen-evolution reactions.
About BaCoO2
BaCoO2 is a semiconducting oxide that sits firmly on the thermodynamic convex hull, indicating high structural stability. As a member of the oxygen-evolution catalyst family, it plays a critical role in electrochemical processes where efficient oxygen production is required. Its robust nature makes it a compelling candidate for fundamental studies in catalysis and energy conversion technologies.
With multiple reported structures across major databases, this compound is a well-documented material in the field of inorganic oxides. Its electronic character and stable composition allow it to function effectively in demanding chemical environments, contributing to the broader search for high-performance materials in sustainable energy applications.
Key Properties
Cross-validated computational properties for BaCoO2, 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 BaCoO2. 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 BaCoO2, 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. |
|---|---|---|---|---|---|
| P3121 (No. 152) | trigonal | 0.53 | 0.0000 | -6.812 | 5.62 |
| — | — | 0.89 | 0.0161 | -1.971 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0908 | -1.884 | — |
| P3121 (No. 152) | trigonal | 0.00 | 0.1381 | -1.837 | — |
| — | — | 0.00 | 0.1561 | -1.831 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.2226 | -6.589 | 6.09 |
| Fd-3m (No. 227) | cubic | 0.00 | 0.7244 | -6.088 | 4.69 |
| P3121 (No. 152) | trigonal | — | — | — | 5.70 |
| P3121 (No. 152) | trigonal | — | — | — | 5.86 |
| P3121 (No. 152) | trigonal | — | — | — | 5.44 |
| P3121 (No. 152) | trigonal | — | — | — | 5.75 |
Applications
Where BaCoO2 is used.
Frequently Asked Questions
Common questions about BaCoO2, answered from cross-validated data.
What is BaCoO2?
BaCoO2 is a stable, semiconducting oxide material utilized primarily for its catalytic properties in oxygen-evolution reactions.
What is BaCoO2 used for?
What is the band gap of BaCoO2?
Is BaCoO2 a metal, semiconductor, or insulator?
Is BaCoO2 thermodynamically stable?
What is the crystal structure of BaCoO2?
What is the density of BaCoO2?
How many polymorphs of BaCoO2 are known?
What elements does BaCoO2 contain?
Where does the data for BaCoO2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse class of oxygen-evolution catalysts, BaCoO2 stands out for its thermodynamic stability compared to more complex layered oxides like LiCoO2 or LiNiO2. While many members of this group, such as LaMnO3 or BiFeO3, are often explored for their magnetic or ferroelectric properties, BaCoO2 is primarily valued for its catalytic potential and structural reliability in electrochemical systems.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
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)
- 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)
- 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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