Na3CoO2
Na3CoO2 is a semiconducting layered sodium transition-metal oxide that serves as a key material for studying structural stability and electrochemical potential.
About Na3CoO2
Na3CoO2 is a semiconducting layered sodium transition-metal oxide that represents a unique structural arrangement within the broader family of sodium-based cathode materials. Its composition and electronic characteristics make it a subject of interest for researchers investigating ion mobility and structural stability in electrochemical environments. Because it sits near the thermodynamic hull, this compound is considered a viable candidate for synthesis and experimental characterization. Its presence in multiple structural databases highlights its significance as a model system for understanding the complex coordination environments of cobalt within sodium-rich oxide frameworks.
Key Properties
Cross-validated computational properties for Na3CoO2, 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 Na3CoO2. 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 Na3CoO2, 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. |
|---|---|---|---|---|---|
| — | — | 1.59 | 0.0000 | -1.352 | — |
| P42/mnm (No. 136) | tetragonal | 1.50 | 0.0300 | -4.812 | 2.54 |
| P42/mnm (No. 136) | tetragonal | 0.81 | 0.0391 | -1.251 | — |
| P42/mnm (No. 136) | tetragonal | — | — | — | 2.54 |
| P42/mnm (No. 136) | tetragonal | — | — | — | 2.66 |
| P42/mnm (No. 136) | tetragonal | — | — | — | 2.62 |
Synthesis Routes
Literature-extracted synthesis procedures targeting Na3CoO2.
Applications
Where Na3CoO2 is used.
Frequently Asked Questions
Common questions about Na3CoO2, answered from cross-validated data.
What is Na3CoO2?
Na3CoO2 is a semiconducting layered sodium transition-metal oxide that serves as a key material for studying structural stability and electrochemical potential.
What is Na3CoO2 used for?
What is the band gap of Na3CoO2?
Is Na3CoO2 a metal, semiconductor, or insulator?
Is Na3CoO2 thermodynamically stable?
What is the crystal structure of Na3CoO2?
What is the density of Na3CoO2?
How many polymorphs of Na3CoO2 are known?
How is Na3CoO2 synthesized?
What elements does Na3CoO2 contain?
Where does the data for Na3CoO2 come from?
How It Compares
Within the layered sodium transition-metal oxides class.
Within the diverse class of layered sodium transition-metal oxides, Na3CoO2 occupies a distinct position compared to more conventional materials like NaCoO2 or NaNiO2. While many of its siblings are primarily studied for their well-established roles in battery cathodes, Na3CoO2 offers a different stoichiometric balance that influences its electronic behavior and structural integrity, setting it apart from the more common NaFeO2 or NaMnO2 variations.
Related Compounds
Other Layered Sodium Transition-Metal Oxides in the database.
Data sources & attribution
- 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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