Na4FeO3
Na4FeO3 is a semiconducting layered oxide compound that serves as a promising candidate for materials research in sodium-based energy storage systems.
About Na4FeO3
Na4FeO3 belongs to the class of layered sodium transition-metal oxides, characterized by its semiconducting electronic structure. This material is of significant interest in materials science due to its potential for structural stability and its role in exploring new intercalation chemistries.
As a near-hull phase, Na4FeO3 is considered a viable candidate for experimental synthesis. Its layered architecture is particularly relevant for the development of next-generation sodium-ion battery electrodes, where ion mobility and structural integrity are critical for performance.
Key Properties
Cross-validated computational properties for Na4FeO3, 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 Na4FeO3. 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 Na4FeO3, 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. |
|---|---|---|---|---|---|
| — | — | 1.44 | 0.0000 | -1.572 | — |
| — | — | 1.39 | 0.0027 | -1.569 | — |
| Cc (No. 9) | monoclinic | 0.74 | 0.0051 | -1.456 | — |
| P21/c (No. 14) | monoclinic | 1.19 | 0.0112 | -5.111 | 2.65 |
| Cc (No. 9) | monoclinic | 1.07 | 0.0153 | -5.107 | 2.80 |
| Cc (No. 9) | monoclinic | — | — | — | 2.71 |
| Cc (No. 9) | monoclinic | — | — | — | 2.76 |
| Cc (No. 9) | monoclinic | — | — | — | 2.76 |
| Cc (No. 9) | monoclinic | — | — | — | 2.66 |
Applications
Where Na4FeO3 is used.
Frequently Asked Questions
Common questions about Na4FeO3, answered from cross-validated data.
What is Na4FeO3?
Na4FeO3 is a semiconducting layered oxide compound that serves as a promising candidate for materials research in sodium-based energy storage systems.
What is Na4FeO3 used for?
What is the band gap of Na4FeO3?
Is Na4FeO3 a metal, semiconductor, or insulator?
Is Na4FeO3 thermodynamically stable?
What is the crystal structure of Na4FeO3?
How many polymorphs of Na4FeO3 are known?
What elements does Na4FeO3 contain?
Where does the data for Na4FeO3 come from?
How It Compares
Within the layered sodium transition-metal oxides class.
Within the diverse family of layered sodium transition-metal oxides, Na4FeO3 occupies a distinct compositional space compared to more common members like NaFeO2 or NaCoO2. While many of its siblings are extensively characterized for their electrochemical cycling, Na4FeO3 represents a less explored stoichiometry that offers unique insights into the stabilization of iron-based oxide frameworks.
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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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