Ca3CoO6
Ca3CoO6 is a metastable semiconducting oxide utilized in research for its potential as an oxygen-evolution catalyst.
About Ca3CoO6
Ca3CoO6 is a semiconducting oxide that serves as a specialized member of the oxygen-evolution catalyst family. Its complex structural framework, characterized by a metastable nature, makes it a subject of significant interest for researchers aiming to understand the relationship between crystal geometry and catalytic activity.
This compound is primarily studied for its potential in electrochemical energy conversion processes. By leveraging its unique electronic properties, scientists utilize this material to explore more efficient pathways for the oxygen-evolution reaction, which is a critical bottleneck in water-splitting technologies.
Key Properties
Cross-validated computational properties for Ca3CoO6, 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 Ca3CoO6. 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 Ca3CoO6, 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. |
|---|---|---|---|---|---|
| C2 (No. 5) | monoclinic | 0.10 | 0.0460 | -6.582 | 3.53 |
| C2 (No. 5) | monoclinic | 0.10 | 0.0466 | -6.581 | 3.52 |
| R-3c (No. 167) | trigonal | 0.00 | 0.0475 | -6.580 | 3.54 |
| C2/c (No. 15) | monoclinic | 0.11 | 0.0475 | -6.580 | 3.54 |
| Cc (No. 9) | monoclinic | 0.00 | 0.0484 | -6.579 | 3.55 |
| R-3c (No. 167) | trigonal | 0.00 | 0.0715 | -2.253 | — |
| Cc (No. 9) | monoclinic | — | — | — | 3.55 |
| Cc (No. 9) | monoclinic | — | — | — | 3.64 |
| Cc (No. 9) | monoclinic | — | — | — | 3.70 |
Applications
Where Ca3CoO6 is used.
Frequently Asked Questions
Common questions about Ca3CoO6, answered from cross-validated data.
What is Ca3CoO6?
Ca3CoO6 is a metastable semiconducting oxide utilized in research for its potential as an oxygen-evolution catalyst.
What is Ca3CoO6 used for?
What is the band gap of Ca3CoO6?
Is Ca3CoO6 a metal, semiconductor, or insulator?
Is Ca3CoO6 thermodynamically stable?
What is the crystal structure of Ca3CoO6?
What is the density of Ca3CoO6?
How many polymorphs of Ca3CoO6 are known?
What elements does Ca3CoO6 contain?
Where does the data for Ca3CoO6 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse class of oxygen-evolution catalysts, Ca3CoO6 occupies a distinct niche compared to more conventional layered oxides like LiCoO2 or perovskites such as LaMnO3. While many of its siblings are highly stable and widely deployed in commercial battery or catalytic systems, Ca3CoO6 is distinguished by its metastable state, offering a different structural template for investigating catalytic surface mechanisms.
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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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