CaCo2O5
CaCo2O5 is a metastable, semiconducting cobalt oxide used primarily in the study and development of oxygen-evolution catalysts.
About CaCo2O5
CaCo2O5 is a semiconducting oxide that functions as a catalyst for the oxygen-evolution reaction. Its metastable nature makes it a subject of significant interest for researchers aiming to tune catalytic activity through structural modifications in transition metal oxides. The material's electronic properties are central to its performance in electrochemical environments, where it facilitates complex charge transfer processes. As a cobalt-based oxide, it plays a vital role in the ongoing search for efficient, earth-abundant catalysts for water splitting and energy storage applications.
Key Properties
Cross-validated computational properties for CaCo2O5, 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 CaCo2O5. 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 CaCo2O5, 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. |
|---|---|---|---|---|---|
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.0958 | -6.735 | 3.98 |
| Cmcm (No. 63) | orthorhombic | 0.24 | 0.1783 | -6.653 | 3.41 |
| Pmmn (No. 59) | orthorhombic | 0.00 | 0.2163 | -1.469 | — |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.3316 | -1.354 | — |
| Pmmn (No. 59) | orthorhombic | — | — | — | 4.18 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.49 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 4.07 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 3.98 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.41 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.60 |
Applications
Where CaCo2O5 is used.
Frequently Asked Questions
Common questions about CaCo2O5, answered from cross-validated data.
What is CaCo2O5?
CaCo2O5 is a metastable, semiconducting cobalt oxide used primarily in the study and development of oxygen-evolution catalysts.
What is CaCo2O5 used for?
What is the band gap of CaCo2O5?
Is CaCo2O5 a metal, semiconductor, or insulator?
Is CaCo2O5 thermodynamically stable?
What is the crystal structure of CaCo2O5?
What is the density of CaCo2O5?
How many polymorphs of CaCo2O5 are known?
What elements does CaCo2O5 contain?
Where does the data for CaCo2O5 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the broader family of oxygen-evolution catalysts, CaCo2O5 occupies a niche position compared to more widely utilized materials like LiCoO2 or LiMn2O4. While compounds such as LiCoO2 are staples in commercial battery technology, CaCo2O5 is distinguished by its metastable phase, which offers unique catalytic pathways that differ from the more thermodynamically stable perovskite-like structures found in 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.
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