Co4B6O13
Co4B6O13 is an insulating cobalt borate oxide investigated for its potential role in catalyzing oxygen evolution reactions.
About Co4B6O13
Co4B6O13 is a cobalt-based borate oxide that functions within the broader category of oxygen-evolution catalysts. As a wide-band-gap insulator, it represents a distinct electronic profile compared to the highly conductive metallic oxides typically favored for electrochemical water splitting. Its structural complexity is highlighted by multiple reported configurations across materials databases, reflecting significant interest in its potential catalytic activity.
Despite its classification as a catalyst candidate, this compound is characterized by its position above the thermodynamic hull, suggesting it is metastable under standard conditions. Its role in research is primarily focused on understanding how cobalt-boron-oxygen frameworks can be engineered to facilitate oxygen evolution reactions, even when the material requires specific synthetic pathways to stabilize its structure.
Key Properties
Cross-validated computational properties for Co4B6O13, 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 Co4B6O13. 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 Co4B6O13, 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. |
|---|---|---|---|---|---|
| I-43m (No. 217) | cubic | 0.32 | 0.0384 | -1.954 | — |
| I-43m (No. 217) | cubic | 3.00 | 0.1212 | -8.125 | 3.94 |
| — | — | 0.00 | 0.4098 | -1.776 | — |
| I-43m (No. 217) | cubic | — | — | — | 4.03 |
| I-43m (No. 217) | cubic | — | — | — | 3.94 |
| I-43m (No. 217) | cubic | — | — | — | 4.04 |
| I-43m (No. 217) | cubic | — | — | — | 4.14 |
Applications
Where Co4B6O13 is used.
Frequently Asked Questions
Common questions about Co4B6O13, answered from cross-validated data.
What is Co4B6O13?
Co4B6O13 is an insulating cobalt borate oxide investigated for its potential role in catalyzing oxygen evolution reactions.
What is Co4B6O13 used for?
What is the band gap of Co4B6O13?
Is Co4B6O13 a metal, semiconductor, or insulator?
Is Co4B6O13 thermodynamically stable?
What is the crystal structure of Co4B6O13?
How many polymorphs of Co4B6O13 are known?
What elements does Co4B6O13 contain?
Where does the data for Co4B6O13 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Unlike standard transition metal oxides such as NiO or LiCoO2, which are frequently utilized for their robust stability and metallic or semiconducting behavior, Co4B6O13 is an insulating borate that occupies a more niche space in catalyst research. While materials like LaMnO3 or BiFeO3 are widely recognized for their well-defined perovskite structures and catalytic efficiency, Co4B6O13 offers a unique structural alternative that challenges traditional design principles for oxygen-evolution catalysts.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- 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)
- 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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