Na3NiO3
Na3NiO3 is a semimetallic layered oxide composed of sodium, nickel, and oxygen that is being studied for its potential use in next-generation battery technologies.
About Na3NiO3
Na3NiO3 is a member of the layered sodium transition-metal oxide family, characterized by its near-zero-gap electronic structure. This semimetallic nature makes it a subject of significant interest for researchers investigating advanced charge-transport properties in energy storage materials.
Due to its position near the thermodynamic hull, the compound is considered a viable candidate for synthesis. Its structural configuration within the layered oxide class positions it as a promising material for electrochemical applications, particularly where high sodium mobility and electronic conductivity are prioritized.
Key Properties
Cross-validated computational properties for Na3NiO3, 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 Na3NiO3. 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 Na3NiO3, 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. |
|---|---|---|---|---|---|
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.0000 | -1.392 | — |
| P-1 (No. 2) | triclinic | 1.68 | 0.0055 | -4.908 | 3.12 |
| P42/mnm (No. 136) | tetragonal | 0.03 | 0.1116 | -4.802 | 3.10 |
| P-1 (No. 2) | triclinic | — | — | — | 3.09 |
| P-1 (No. 2) | triclinic | — | — | — | 3.11 |
| P-1 (No. 2) | triclinic | — | — | — | 3.02 |
| P42/mnm (No. 136) | tetragonal | — | — | — | 3.10 |
| P42/mnm (No. 136) | tetragonal | — | — | — | 3.22 |
| P42/mnm (No. 136) | tetragonal | — | — | — | 3.18 |
Applications
Where Na3NiO3 is used.
Frequently Asked Questions
Common questions about Na3NiO3, answered from cross-validated data.
What is Na3NiO3?
Na3NiO3 is a semimetallic layered oxide composed of sodium, nickel, and oxygen that is being studied for its potential use in next-generation battery technologies.
What is Na3NiO3 used for?
What is the band gap of Na3NiO3?
Is Na3NiO3 a metal, semiconductor, or insulator?
Is Na3NiO3 thermodynamically stable?
What is the crystal structure of Na3NiO3?
What is the density of Na3NiO3?
How many polymorphs of Na3NiO3 are known?
What elements does Na3NiO3 contain?
Where does the data for Na3NiO3 come from?
How It Compares
Within the layered sodium transition-metal oxides class.
Within the diverse family of layered sodium transition-metal oxides, Na3NiO3 occupies a distinct niche compared to more conventional members like NaNiO2 or NaCoO2. While many of its siblings are well-established as insulating or semiconducting cathode materials, the semimetallic character of Na3NiO3 suggests a unique electronic environment that differentiates its performance profile from the more common alkali-metal oxides like NaFeO2 or Na2TiO3.
Related Compounds
Other Layered Sodium Transition-Metal Oxides 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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