Ca2Ni3O8
Ca2Ni3O8 is a semiconducting calcium nickel oxide identified as a promising candidate for oxygen-evolution catalysis in energy-related applications.
About Ca2Ni3O8
Ca2Ni3O8 is a semiconducting oxide that functions within the class of oxygen-evolution catalysts. Its structural configuration and electronic properties make it a subject of interest for researchers investigating efficient water-splitting technologies and electrochemical processes. As a near-hull stable material, it occupies a promising position for experimental synthesis and characterization. Its role in the broader landscape of transition metal oxides is supported by its distinct stoichiometry and potential for catalytic activity in energy storage and conversion systems.
Key Properties
Cross-validated computational properties for Ca2Ni3O8, 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 Ca2Ni3O8. 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 Ca2Ni3O8, 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 | 0.54 | 0.0000 | -1.656 | — |
| C2/m (No. 12) | monoclinic | 0.92 | 0.0211 | -6.263 | 4.30 |
| P63mc (No. 186) | hexagonal | 0.19 | 0.1286 | -1.527 | — |
| P63mc (No. 186) | hexagonal | 0.41 | 0.1438 | -6.141 | 4.17 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.30 |
| P63mc (No. 186) | hexagonal | — | — | — | 4.17 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.40 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.49 |
| P63mc (No. 186) | hexagonal | — | — | — | 4.30 |
| P63mc (No. 186) | hexagonal | — | — | — | 4.24 |
Applications
Where Ca2Ni3O8 is used.
Frequently Asked Questions
Common questions about Ca2Ni3O8, answered from cross-validated data.
What is Ca2Ni3O8?
Ca2Ni3O8 is a semiconducting calcium nickel oxide identified as a promising candidate for oxygen-evolution catalysis in energy-related applications.
What is Ca2Ni3O8 used for?
What is the band gap of Ca2Ni3O8?
Is Ca2Ni3O8 a metal, semiconductor, or insulator?
Is Ca2Ni3O8 thermodynamically stable?
What is the crystal structure of Ca2Ni3O8?
How many polymorphs of Ca2Ni3O8 are known?
What elements does Ca2Ni3O8 contain?
Where does the data for Ca2Ni3O8 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Compared to well-established catalysts like NiO or the layered perovskite La2NiO4, Ca2Ni3O8 offers a unique structural framework that differentiates it from the more common lithium-based battery materials like LiCoO2 or LiMn2O4. While materials like LaNiO3 are frequently studied for their metallic conductivity, this compound provides a semiconducting alternative that may offer different surface reactivity profiles for oxygen evolution reactions.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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