CdNiO2
CdNiO2 is a semiconducting oxide material currently being studied for its potential as a catalyst in oxygen-evolution reactions.
About CdNiO2
CdNiO2 is a semiconducting oxide that belongs to the broader family of oxygen-evolution catalysts. Its electronic structure and near-hull thermodynamic stability suggest it is a viable candidate for synthesis and further experimental investigation in electrochemical applications.
As a transition metal oxide, this compound is of interest for its ability to facilitate complex redox reactions at the electrode-electrolyte interface. Its potential utility lies in its role as a functional material for sustainable energy technologies where efficient oxygen production is a critical performance bottleneck.
Key Properties
Cross-validated computational properties for CdNiO2, 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 CdNiO2. 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 CdNiO2, 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 | 0.1805 | -5.261 | 7.14 |
| — | — | 0.34 | 0.1875 | -1.053 | — |
| P4/mmm (No. 123) | tetragonal | 0.00 | 0.2453 | -0.722 | — |
| — | — | 0.00 | 0.2897 | -0.951 | — |
| Cmmm (No. 65) | orthorhombic | — | — | — | 6.39 |
| I-42d (No. 122) | tetragonal | — | — | — | 5.95 |
| R-3m (No. 166) | trigonal | — | — | — | 6.62 |
Applications
Where CdNiO2 is used.
Frequently Asked Questions
Common questions about CdNiO2, answered from cross-validated data.
What is CdNiO2?
CdNiO2 is a semiconducting oxide material currently being studied for its potential as a catalyst in oxygen-evolution reactions.
What is CdNiO2 used for?
What is the band gap of CdNiO2?
Is CdNiO2 a metal, semiconductor, or insulator?
Is CdNiO2 thermodynamically stable?
What is the crystal structure of CdNiO2?
What is the density of CdNiO2?
How many polymorphs of CdNiO2 are known?
What elements does CdNiO2 contain?
Where does the data for CdNiO2 come from?
How It Compares
Within the oxide oxygen-evolution catalysts class.
Within the diverse class of oxygen-evolution catalysts, CdNiO2 occupies a distinct position compared to well-established materials like NiO or LiCoO2. While many of its siblings, such as LaNiO3 and LaMnO3, are widely characterized for their perovskite-related structures, CdNiO2 offers a unique chemical composition that differentiates it from the lithium-based intercalation oxides like LiNiO2 and LiMn2O4, providing a different pathway for optimizing 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)
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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