CaNiO2
CaNiO2 is a thermodynamically stable semiconducting oxide utilized in the study of oxygen-evolution catalysis.
About CaNiO2
CaNiO2 is a semiconducting oxide that occupies a stable position on the convex hull, indicating significant thermodynamic robustness. As a member of the oxygen-evolution catalyst class, it represents an interesting candidate for electrochemical energy conversion processes where structural integrity is paramount.
With numerous reported structures across major databases, this compound is a subject of extensive crystallographic interest. Its electronic character and composition make it a valuable material for researchers investigating the fundamental mechanisms of catalytic oxygen production in oxide systems.
Key Properties
Cross-validated computational properties for CaNiO2, aggregated across 4 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 CaNiO2. 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 CaNiO2, 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. |
|---|---|---|---|---|---|
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.0000 | -2.085 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.1585 | -1.926 | — |
| P-1 (No. 2) | triclinic | 2.09 | 0.1598 | -6.523 | 4.29 |
| — | — | 2.55 | 0.1602 | -2.059 | — |
| P-1 (No. 2) | triclinic | 2.46 | 0.1866 | -6.496 | 4.15 |
| — | — | 1.25 | 0.2134 | -2.005 | — |
| P-1 (No. 2) | triclinic | 2.01 | 0.2307 | -6.452 | 4.09 |
| C2/m (No. 12) | monoclinic | 0.03 | 0.2384 | -1.846 | — |
| — | — | 0.70 | 0.2495 | -1.969 | — |
| P4/mmm (No. 123) | tetragonal | 0.99 | 0.2837 | -6.399 | 4.72 |
| P-1 (No. 2) | triclinic | 1.55 | 0.3558 | -6.327 | 3.73 |
| — | — | 2.57 | 0.4281 | -1.791 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting CaNiO2.
Applications
Where CaNiO2 is used.
Frequently Asked Questions
Common questions about CaNiO2, answered from cross-validated data.
What is CaNiO2?
CaNiO2 is a thermodynamically stable semiconducting oxide utilized in the study of oxygen-evolution catalysis.
What is CaNiO2 used for?
What is the band gap of CaNiO2?
Is CaNiO2 a metal, semiconductor, or insulator?
Is CaNiO2 thermodynamically stable?
What is the crystal structure of CaNiO2?
What is the density of CaNiO2?
How many polymorphs of CaNiO2 are known?
How is CaNiO2 synthesized?
What elements does CaNiO2 contain?
Where does the data for CaNiO2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse landscape of oxide catalysts, CaNiO2 distinguishes itself from more common battery-related materials like LiCoO2 or LiNiO2 by its specific structural arrangement. While compounds such as LaNiO3 or La2NiO4 are widely recognized for their roles in high-temperature catalysis, CaNiO2 offers a distinct alternative for researchers exploring the stability-performance trade-offs inherent in nickel-based oxygen-evolution catalysts.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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