Na6NiO4
Na6NiO4 is a semiconducting layered sodium transition-metal oxide that serves as a promising subject for research in sodium-ion battery materials.
About Na6NiO4
Na6NiO4 is a complex oxide belonging to the layered sodium transition-metal oxide family. Characterized by a semiconducting electronic structure, this material is of significant interest for its potential in energy storage technologies where sodium-ion transport is critical. Its near-hull thermodynamic stability suggests that it is a viable candidate for experimental synthesis and further investigation in solid-state chemistry.
The compound is part of a diverse class of materials utilized in the development of next-generation battery electrodes. By leveraging the structural flexibility of the layered oxide framework, researchers aim to optimize ion mobility and structural integrity for long-term cycling performance in sodium-based systems.
Key Properties
Cross-validated computational properties for Na6NiO4, 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 Na6NiO4. 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 Na6NiO4, 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 | 1.29 | 0.0082 | -4.436 | 2.89 |
| Cc (No. 9) | monoclinic | 0.91 | 0.0084 | -4.436 | 3.07 |
| P42/nmc (No. 137) | tetragonal | 1.43 | 0.0292 | -4.415 | 2.82 |
| Amm2 (No. 38) | orthorhombic | 1.57 | 0.0295 | -4.415 | 2.83 |
| P42/nmc (No. 137) | tetragonal | 0.00 | 0.1515 | -1.251 | — |
| Cc (No. 9) | monoclinic | — | — | — | 3.02 |
| Cc (No. 9) | monoclinic | — | — | — | 2.89 |
| Cc (No. 9) | monoclinic | — | — | — | 3.04 |
Applications
Where Na6NiO4 is used.
Frequently Asked Questions
Common questions about Na6NiO4, answered from cross-validated data.
What is Na6NiO4?
Na6NiO4 is a semiconducting layered sodium transition-metal oxide that serves as a promising subject for research in sodium-ion battery materials.
What is Na6NiO4 used for?
What is the band gap of Na6NiO4?
Is Na6NiO4 a metal, semiconductor, or insulator?
Is Na6NiO4 thermodynamically stable?
What is the crystal structure of Na6NiO4?
What is the density of Na6NiO4?
How many polymorphs of Na6NiO4 are known?
What elements does Na6NiO4 contain?
Where does the data for Na6NiO4 come from?
How It Compares
Within the layered sodium transition-metal oxides class.
Within the broad class of layered sodium transition-metal oxides, Na6NiO4 occupies a distinct position compared to more conventional materials like NaNiO2 or NaCoO2. While many of its siblings are widely utilized as established cathode materials, Na6NiO4 represents a more specialized stoichiometry that offers unique coordination environments for the transition metal, potentially influencing the redox behavior and stability of the layered lattice.
Related Compounds
Other Layered Sodium Transition-Metal Oxides 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)
- 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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