Ca2CoO3
Ca2CoO3 is a semiconducting cobalt-based oxide currently being researched for its potential role in oxygen-evolution catalytic processes.
About Ca2CoO3
Ca2CoO3 is a semiconducting oxide belonging to the class of oxygen-evolution catalysts. Its composition, featuring calcium and cobalt, positions it as a subject of interest for electrochemical energy conversion research, despite its status as a metastable phase located above the thermodynamic hull. The material has been identified across multiple structural databases, reflecting ongoing efforts to characterize its atomic arrangement and potential for catalytic activity. Its electronic character suggests unique charge transport properties that are distinct from more conventional metallic oxides. While its thermodynamic profile indicates challenges in synthesis and long-term stability, it remains a notable candidate for fundamental studies into cobalt-based oxygen-evolving materials.
Key Properties
Cross-validated computational properties for Ca2CoO3, 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 Ca2CoO3. 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 Ca2CoO3, 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. |
|---|---|---|---|---|---|
| — | — | 0.64 | 0.0755 | -2.473 | — |
| Fmm2 (No. 42) | orthorhombic | 0.00 | 0.1955 | -2.337 | — |
| Fmm2 (No. 42) | orthorhombic | 0.00 | 0.1955 | -2.337 | — |
| Cm (No. 8) | monoclinic | 0.95 | 0.2275 | -6.732 | 2.68 |
| C2/m (No. 12) | monoclinic | 0.92 | 0.2313 | -6.728 | 2.62 |
| Fmm2 (No. 42) | orthorhombic | 0.00 | 0.2444 | -2.288 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.3596 | -2.173 | — |
| C2/m (No. 12) | monoclinic | 1.00 | 0.3691 | -6.590 | 2.37 |
| Cm (No. 8) | monoclinic | — | — | — | 1.84 |
| Cm (No. 8) | monoclinic | — | — | — | 1.87 |
| Cm (No. 8) | monoclinic | — | — | — | 1.65 |
| Cm (No. 8) | monoclinic | — | — | — | 2.63 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Ca2CoO3.
Applications
Where Ca2CoO3 is used.
Frequently Asked Questions
Common questions about Ca2CoO3, answered from cross-validated data.
What is Ca2CoO3?
Ca2CoO3 is a semiconducting cobalt-based oxide currently being researched for its potential role in oxygen-evolution catalytic processes.
What is Ca2CoO3 used for?
What is the band gap of Ca2CoO3?
Is Ca2CoO3 a metal, semiconductor, or insulator?
Is Ca2CoO3 thermodynamically stable?
What is the crystal structure of Ca2CoO3?
What is the density of Ca2CoO3?
How many polymorphs of Ca2CoO3 are known?
How is Ca2CoO3 synthesized?
What elements does Ca2CoO3 contain?
Where does the data for Ca2CoO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse group of oxygen-evolution catalysts, Ca2CoO3 occupies a niche position compared to more established, stable materials like LiCoO2 or LaMnO3. While many of its siblings, such as NiO or LaNiO3, are widely utilized in industrial catalysis due to their robust thermodynamic stability and well-understood surface chemistry, Ca2CoO3 represents a more exploratory phase. Its metastable nature contrasts with the highly stable framework of LiMn2O4, making it a target for specialized synthesis techniques rather than immediate large-scale application.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- 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)
- 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)
- 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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