Ca2Co3O8
Ca2Co3O8 is a thermodynamically stable, semimetallic oxide material designed for use as a catalyst in oxygen-evolution reactions.
About Ca2Co3O8
Ca2Co3O8 is a complex oxide characterized by its semimetallic electronic nature and robust thermodynamic stability. As a member of the oxide oxygen-evolution catalyst family, it offers a unique structural framework that facilitates efficient charge transfer processes during electrochemical reactions. Its position on the convex hull underscores its structural integrity, making it a reliable candidate for research into high-performance catalytic materials. The compound is primarily investigated for its potential to improve the kinetics of oxygen-evolution reactions in energy conversion devices. By leveraging its electronic properties, researchers aim to optimize the efficiency of water-splitting technologies and other electrochemical applications where stable, conductive oxide catalysts are essential.
Key Properties
Cross-validated computational properties for Ca2Co3O8, aggregated across 4 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 Ca2Co3O8. 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 Ca2Co3O8, 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/m (No. 12) | monoclinic | 0.00 | 0.0000 | -6.847 | 4.44 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -1.828 | — |
| P63mc (No. 186) | hexagonal | 0.04 | 0.0867 | -6.760 | 3.91 |
| P63mc (No. 186) | hexagonal | 0.00 | 0.1091 | -1.719 | — |
| C2/m (No. 12) | monoclinic | — | — | — | 4.57 |
| P63mc (No. 186) | hexagonal | — | — | — | 4.53 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.30 |
| P63mc (No. 186) | hexagonal | — | — | — | 3.91 |
| P63mc (No. 186) | hexagonal | — | — | — | 4.23 |
| — | — | — | — | — | 4.29 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.43 |
| — | — | — | — | — | 2.90 |
Applications
Where Ca2Co3O8 is used.
Frequently Asked Questions
Common questions about Ca2Co3O8, answered from cross-validated data.
What is Ca2Co3O8?
Ca2Co3O8 is a thermodynamically stable, semimetallic oxide material designed for use as a catalyst in oxygen-evolution reactions.
What is Ca2Co3O8 used for?
What is the band gap of Ca2Co3O8?
Is Ca2Co3O8 a metal, semiconductor, or insulator?
Is Ca2Co3O8 thermodynamically stable?
What is the crystal structure of Ca2Co3O8?
What is the density of Ca2Co3O8?
How many polymorphs of Ca2Co3O8 are known?
What elements does Ca2Co3O8 contain?
Where does the data for Ca2Co3O8 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse class of oxide oxygen-evolution catalysts, Ca2Co3O8 distinguishes itself through its semimetallic electronic character compared to the more insulating nature of materials like NiO. While many common catalysts such as LiCoO2 or LiMn2O4 are widely utilized for their intercalation properties, Ca2Co3O8 is specifically valued for its structural stability and catalytic activity in oxygen-evolution environments, positioning it as a distinct alternative to perovskite-based catalysts like LaMnO3 or LaNiO3.
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.
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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