CaNiO3
CaNiO3 is a metastable semiconducting oxide utilized in the study of oxygen-evolution catalysis for electrochemical applications.
About CaNiO3
CaNiO3 is a semiconducting oxide that functions as a catalyst for the oxygen-evolution reaction. Its metastable nature makes it a subject of significant interest for researchers aiming to tune catalytic activity through structural manipulation. The compound is primarily investigated for its potential in electrochemical energy storage and conversion systems. By leveraging its unique electronic character, scientists seek to optimize the efficiency of oxygen-producing reactions in various green energy technologies.
Key Properties
Cross-validated computational properties for CaNiO3, 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 CaNiO3. 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 CaNiO3, 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. |
|---|---|---|---|---|---|
| P63mc (No. 186) | hexagonal | 1.01 | 0.0300 | -1.841 | — |
| Pnma (No. 62) | orthorhombic | 0.04 | 0.0488 | -1.822 | — |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0558 | -6.296 | 4.45 |
| P63mc (No. 186) | hexagonal | 1.23 | 0.0727 | -6.279 | 4.35 |
| — | — | 0.00 | 0.1881 | -1.676 | — |
| — | — | 0.00 | 0.1908 | -1.674 | — |
| — | — | 0.00 | 0.1947 | -1.670 | — |
| — | — | 0.00 | 0.2045 | -1.660 | — |
| — | — | 0.00 | 0.2270 | -1.638 | — |
| — | — | 0.00 | 0.2288 | -1.636 | — |
| — | — | 0.00 | 0.2324 | -1.632 | — |
| — | — | 0.00 | 0.2343 | -1.630 | — |
Applications
Where CaNiO3 is used.
Frequently Asked Questions
Common questions about CaNiO3, answered from cross-validated data.
What is CaNiO3?
CaNiO3 is a metastable semiconducting oxide utilized in the study of oxygen-evolution catalysis for electrochemical applications.
What is CaNiO3 used for?
What is the band gap of CaNiO3?
Is CaNiO3 a metal, semiconductor, or insulator?
Is CaNiO3 thermodynamically stable?
What is the crystal structure of CaNiO3?
How many polymorphs of CaNiO3 are known?
What elements does CaNiO3 contain?
Where does the data for CaNiO3 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse family of oxide oxygen-evolution catalysts, CaNiO3 occupies a distinct niche compared to more conventional materials like NiO or the layered LiNiO2. While many of its siblings, such as LaNiO3, exhibit robust stability, the metastable character of CaNiO3 offers a different pathway for surface reactivity that is not present in more thermodynamically stable perovskites like LaMnO3.
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)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (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.
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