Cr2CoO4
Cr2CoO4 is a stable, semiconducting oxide material primarily studied for its role in oxygen-evolution catalysis for energy applications.
About Cr2CoO4
Cr2CoO4 is a semiconducting oxide that sits firmly on the thermodynamic convex hull, indicating high stability. As a member of the oxide oxygen-evolution catalyst class, it provides a robust structural framework that is essential for facilitating complex electrochemical reactions at the electrode-electrolyte interface.
This compound is primarily investigated for its potential in energy conversion technologies. Its electronic properties and structural integrity make it a compelling candidate for researchers seeking to optimize the efficiency and durability of catalysts used in water-splitting applications.
Key Properties
Cross-validated computational properties for Cr2CoO4, 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 Cr2CoO4. 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 Cr2CoO4, 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. |
|---|---|---|---|---|---|
| Fd-3m (No. 227) | cubic | 2.75 | 0.0000 | -8.737 | 5.18 |
| — | — | 2.60 | 0.0000 | -2.213 | — |
| — | — | 2.61 | 0.0037 | -2.209 | — |
| Fd-3m (No. 227) | cubic | 0.00 | 0.2877 | -1.524 | — |
| Fd-3m (No. 227) | cubic | — | — | — | 5.21 |
| Fd-3m (No. 227) | cubic | — | — | — | 5.16 |
| Fd-3m (No. 227) | cubic | — | — | — | — |
| Fd-3m (No. 227) | cubic | — | — | — | 4.96 |
| Fd-3m (No. 227) | cubic | — | — | — | 5.39 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Cr2CoO4.
Applications
Where Cr2CoO4 is used.
Frequently Asked Questions
Common questions about Cr2CoO4, answered from cross-validated data.
What is Cr2CoO4?
Cr2CoO4 is a stable, semiconducting oxide material primarily studied for its role in oxygen-evolution catalysis for energy applications.
What is Cr2CoO4 used for?
What is the band gap of Cr2CoO4?
Is Cr2CoO4 a metal, semiconductor, or insulator?
Is Cr2CoO4 thermodynamically stable?
What is the crystal structure of Cr2CoO4?
What is the density of Cr2CoO4?
How many polymorphs of Cr2CoO4 are known?
How is Cr2CoO4 synthesized?
What elements does Cr2CoO4 contain?
Where does the data for Cr2CoO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxide oxygen-evolution catalysts, Cr2CoO4 distinguishes itself by its inherent thermodynamic stability compared to more volatile or metastable members like LiNiO2 or LaNiO3. While materials such as NiO are widely utilized as standard benchmarks, Cr2CoO4 offers a different structural arrangement that provides a unique electronic environment for catalytic activity.
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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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