CuNiO2
CuNiO2 is a semiconducting transition metal oxide being investigated as a catalyst for oxygen-evolution reactions in electrochemical applications.
About CuNiO2
CuNiO2 is a semiconducting oxide that functions as a catalyst for the oxygen-evolution reaction. Its electronic structure and near-hull thermodynamic stability suggest it is a viable candidate for synthesis and subsequent integration into electrochemical energy conversion devices.
As a member of the transition metal oxide family, this compound leverages the synergistic properties of copper and nickel to facilitate efficient catalytic processes. Its structural diversity, supported by multiple reported configurations, highlights its potential utility in advanced material research.
Key Properties
Cross-validated computational properties for CuNiO2, 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 CuNiO2. 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 CuNiO2, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.00 | 0.0667 | -5.958 | 6.51 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1032 | -0.728 | — |
| — | — | 0.00 | 0.1037 | -0.933 | — |
| — | — | 0.00 | 0.1046 | -0.932 | — |
| — | — | 0.00 | 0.1061 | -0.930 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1316 | -5.893 | 6.69 |
| R-3m (No. 166) | trigonal | 0.00 | 0.1443 | -0.687 | — |
| R-3m (No. 166) | trigonal | 0.00 | 0.1450 | -5.879 | 6.79 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.74 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.95 |
| R-3m (No. 166) | trigonal | — | — | — | 6.79 |
| C2/m (No. 12) | monoclinic | — | — | — | 6.51 |
Synthesis Routes
Literature-extracted synthesis procedures targeting CuNiO2.
Applications
Where CuNiO2 is used.
Frequently Asked Questions
Common questions about CuNiO2, answered from cross-validated data.
What is CuNiO2?
CuNiO2 is a semiconducting transition metal oxide being investigated as a catalyst for oxygen-evolution reactions in electrochemical applications.
What is CuNiO2 used for?
What is the band gap of CuNiO2?
Is CuNiO2 a metal, semiconductor, or insulator?
Is CuNiO2 thermodynamically stable?
What is the crystal structure of CuNiO2?
What is the density of CuNiO2?
How many polymorphs of CuNiO2 are known?
How is CuNiO2 synthesized?
What elements does CuNiO2 contain?
Where does the data for CuNiO2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the class of oxygen-evolution catalysts, CuNiO2 occupies a distinct niche compared to well-established materials like NiO or the layered LiNiO2. While many siblings in this group, such as LaNiO3 or La2NiO4, rely on rare-earth elements for structural stability, CuNiO2 offers a more compact transition-metal-only framework that remains competitive in terms of potential 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)
- 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.
- omat24 — Data from Meta Open Materials 2024 (OMat24), Meta FAIR. Cite: Barroso-Luque et al., arXiv:2410.12771 (2024). (CC-BY-4.0)
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