Ca2Co2O5
Ca2Co2O5 is a semimetallic oxide material being investigated for its potential utility as a catalyst in oxygen-evolution reactions.
About Ca2Co2O5
Ca2Co2O5 is a complex oxide characterized by its near-zero-gap electronic structure, placing it in the category of semimetallic materials. Its thermodynamic profile suggests it is near the hull, indicating that it is a viable candidate for synthesis and experimental characterization within the broader family of transition metal oxides.
As an oxygen-evolution catalyst, this compound leverages its unique electronic configuration to facilitate electrochemical processes. Its structural versatility, evidenced by multiple reported configurations across databases, makes it a significant subject of study for researchers seeking to optimize catalytic performance in energy conversion systems.
Key Properties
Cross-validated computational properties for Ca2Co2O5, 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 Ca2Co2O5. 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 Ca2Co2O5, 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. |
|---|---|---|---|---|---|
| Pbcm (No. 57) | orthorhombic | 0.00 | 0.0110 | -6.965 | 4.17 |
| P2/c (No. 13) | monoclinic | 0.06 | 0.0249 | -6.951 | 4.18 |
| Ima2 (No. 46) | orthorhombic | 0.00 | 0.0254 | -6.950 | 4.11 |
| Pbam (No. 55) | orthorhombic | 0.00 | 0.0869 | -6.889 | 4.41 |
| Pbam (No. 55) | orthorhombic | 0.00 | 0.1057 | -2.048 | — |
| — | — | 0.00 | 0.1875 | -1.947 | — |
| P21 (No. 4) | monoclinic | 0.00 | 0.1922 | -6.783 | 4.15 |
| P21/m (No. 11) | monoclinic | 0.00 | 0.1930 | -6.783 | 4.12 |
| P21 (No. 4) | monoclinic | — | — | — | 4.15 |
| Pbam (No. 55) | orthorhombic | — | — | — | 4.59 |
| Pbam (No. 55) | orthorhombic | — | — | — | 4.70 |
| Pmn21 (No. 31) | orthorhombic | — | — | — | 4.33 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ca2Co2O5.
Applications
Where Ca2Co2O5 is used.
Frequently Asked Questions
Common questions about Ca2Co2O5, answered from cross-validated data.
What is Ca2Co2O5?
Ca2Co2O5 is a semimetallic oxide material being investigated for its potential utility as a catalyst in oxygen-evolution reactions.
What is Ca2Co2O5 used for?
What is the band gap of Ca2Co2O5?
Is Ca2Co2O5 a metal, semiconductor, or insulator?
Is Ca2Co2O5 thermodynamically stable?
What is the crystal structure of Ca2Co2O5?
What is the density of Ca2Co2O5?
How many polymorphs of Ca2Co2O5 are known?
How is Ca2Co2O5 synthesized?
What elements does Ca2Co2O5 contain?
Where does the data for Ca2Co2O5 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the class of oxide oxygen-evolution catalysts, Ca2Co2O5 occupies a distinct niche compared to more conventional layered oxides like LiCoO2 or perovskites such as LaMnO3. While many of its siblings rely on traditional insulating or semiconducting properties, the semimetallic nature of this compound offers a different pathway for charge transport, potentially enhancing efficiency in catalytic environments where conductivity is a limiting factor.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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