CoNiO3
CoNiO3 is a stable, semiconducting ternary oxide utilized primarily for its potential in oxygen-evolution catalysis.
About CoNiO3
CoNiO3 is a semiconducting oxide that sits on the thermodynamic convex hull, indicating high structural stability. As a member of the oxide oxygen-evolution catalyst class, it leverages the synergistic effects of cobalt and nickel to facilitate efficient electrochemical reactions. Its electronic character makes it a compelling candidate for energy conversion technologies where robust, stable materials are required for long-term performance. The compound is highly documented across structural databases, reflecting significant interest in its crystalline architecture and potential for advanced catalytic applications. By optimizing the metal-oxygen bond environment, CoNiO3 serves as a functional building block in the development of next-generation electrochemical devices.
Key Properties
Cross-validated computational properties for CoNiO3, 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 CoNiO3. 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 CoNiO3, 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. |
|---|---|---|---|---|---|
| R-3 (No. 148) | trigonal | 0.00 | 0.0000 | -1.102 | — |
| R-3 (No. 148) | trigonal | 0.00 | 0.0000 | -6.688 | 6.30 |
| P-1 (No. 2) | triclinic | 1.02 | 0.0004 | -6.688 | 5.80 |
| R-3 (No. 148) | trigonal | 0.00 | 0.0138 | -1.088 | — |
| P1 (No. 1) | triclinic | 0.76 | 0.0236 | -6.665 | 5.73 |
| — | — | 0.00 | 0.1707 | -0.981 | — |
| — | — | 0.00 | 0.1861 | -0.965 | — |
| — | — | 0.00 | 0.2985 | -0.853 | — |
| — | — | 0.00 | 0.5045 | -0.647 | — |
| — | — | 0.00 | 0.6890 | -0.462 | — |
| — | — | 0.00 | 0.7965 | -0.355 | — |
| — | — | — | — | — | 5.36 |
Applications
Where CoNiO3 is used.
Frequently Asked Questions
Common questions about CoNiO3, answered from cross-validated data.
What is CoNiO3?
CoNiO3 is a stable, semiconducting ternary oxide utilized primarily for its potential in oxygen-evolution catalysis.
What is CoNiO3 used for?
What is the band gap of CoNiO3?
Is CoNiO3 a metal, semiconductor, or insulator?
Is CoNiO3 thermodynamically stable?
What is the crystal structure of CoNiO3?
How many polymorphs of CoNiO3 are known?
What elements does CoNiO3 contain?
Where does the data for CoNiO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse landscape of oxygen-evolution catalysts, CoNiO3 offers a distinct balance of stability and activity compared to simpler binary oxides like NiO. While complex layered materials such as LiCoO2 or LaNiO3 are often explored for their intercalation or perovskite-based properties, CoNiO3 provides a unique mixed-metal framework that bridges the gap between binary transition metal oxides and more intricate ternary systems.
Related Compounds
Other Oxide Oxygen-Evolution Catalysts in the database.
Data sources & attribution
- 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)
- 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)
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
Analyze CoNiO3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →