Na2Ni2O5
Na2Ni2O5 is a semiconducting, metastable layered oxide containing sodium and nickel, investigated primarily for its potential roles in electrochemical energy storage.
About Na2Ni2O5
Na2Ni2O5 belongs to the class of layered sodium transition-metal oxides, characterized by its semiconducting electronic nature. As a metastable phase, it represents a complex structural arrangement within the sodium-nickel-oxygen system that provides unique pathways for ion mobility.
Its significance lies in its potential utility for energy storage applications, where the interplay between sodium ions and the nickel-oxide framework is critical. Researchers study this compound to better understand phase stability and electrochemical behavior in next-generation battery technologies.
Key Properties
Cross-validated computational properties for Na2Ni2O5, 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 Na2Ni2O5. 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 Na2Ni2O5, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.58 | 0.0008 | -1.232 | — |
| P1 (No. 1) | triclinic | 1.04 | 0.0628 | -5.454 | 4.11 |
| — | — | 0.00 | 0.2938 | -0.914 | — |
| P1 (No. 1) | triclinic | — | — | — | 4.28 |
| P1 (No. 1) | triclinic | — | — | — | 4.11 |
| P1 (No. 1) | triclinic | — | — | — | 4.20 |
Applications
Where Na2Ni2O5 is used.
Frequently Asked Questions
Common questions about Na2Ni2O5, answered from cross-validated data.
What is Na2Ni2O5?
Na2Ni2O5 is a semiconducting, metastable layered oxide containing sodium and nickel, investigated primarily for its potential roles in electrochemical energy storage.
What is Na2Ni2O5 used for?
What is the band gap of Na2Ni2O5?
Is Na2Ni2O5 a metal, semiconductor, or insulator?
Is Na2Ni2O5 thermodynamically stable?
What is the crystal structure of Na2Ni2O5?
How many polymorphs of Na2Ni2O5 are known?
What elements does Na2Ni2O5 contain?
Where does the data for Na2Ni2O5 come from?
How It Compares
Within the layered sodium transition-metal oxides class.
Within the diverse family of layered sodium transition-metal oxides, Na2Ni2O5 occupies a distinct niche compared to more common members like NaNiO2 or NaCoO2. While many of its siblings exhibit well-defined, highly stable layered structures, Na2Ni2O5 is notable for its metastable character, which offers different structural dynamics for ion transport than the more conventional, thermodynamically stable oxides in this group.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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