CrCoO4
CrCoO4 is a stable, semiconducting oxide material utilized in the development of efficient oxygen-evolution catalysts for electrochemical energy conversion.
About CrCoO4
CrCoO4 is a semiconducting oxide that sits on the thermodynamic convex hull, indicating robust stability. As a member of the oxygen-evolution catalyst class, it is a subject of interest for researchers looking to optimize electrochemical processes through its specific electronic structure.
This material is primarily studied for its potential in catalytic applications where stable, active surfaces are required for water splitting and related energy technologies. Its structural reliability makes it a compelling candidate for further experimental investigation in high-performance electrochemical systems.
Key Properties
Cross-validated computational properties for CrCoO4, 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 CrCoO4. 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 CrCoO4, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 0.51 | 0.0000 | -7.662 | 4.57 |
| Cmcm (No. 63) | orthorhombic | 0.00 | 0.0111 | -1.578 | — |
| — | — | 1.05 | 0.0143 | -1.566 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0220 | -1.567 | — |
| Pnma (No. 62) | orthorhombic | 1.60 | 0.0579 | -7.604 | 3.69 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.69 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.99 |
| Pnma (No. 62) | orthorhombic | — | — | — | 3.80 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.00 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.06 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 3.88 |
| Cmcm (No. 63) | orthorhombic | — | — | — | 4.23 |
Applications
Where CrCoO4 is used.
Frequently Asked Questions
Common questions about CrCoO4, answered from cross-validated data.
What is CrCoO4?
CrCoO4 is a stable, semiconducting oxide material utilized in the development of efficient oxygen-evolution catalysts for electrochemical energy conversion.
What is CrCoO4 used for?
What is the band gap of CrCoO4?
Is CrCoO4 a metal, semiconductor, or insulator?
Is CrCoO4 thermodynamically stable?
What is the crystal structure of CrCoO4?
What is the density of CrCoO4?
How many polymorphs of CrCoO4 are known?
What elements does CrCoO4 contain?
Where does the data for CrCoO4 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse group of oxide oxygen-evolution catalysts, CrCoO4 occupies a distinct niche compared to well-known battery materials like LiCoO2 or LiMn2O4. While many of its class members are optimized for lithium-ion intercalation, CrCoO4 is specifically evaluated for its catalytic activity, sharing the functional landscape with complex perovskites like LaMnO3 and LaNiO3 that are frequently utilized for their surface-active properties.
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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