Na3FeO4
Na3FeO4 is a semiconducting layered sodium transition-metal oxide that is considered a promising candidate for advanced electrochemical applications.
About Na3FeO4
Na3FeO4 belongs to the class of layered sodium transition-metal oxides, a group of materials widely investigated for their role in electrochemical energy storage. As a semiconducting compound, it exhibits electronic properties that are of significant interest for optimizing ion transport and charge transfer in solid-state systems.
This material is characterized by its near-hull thermodynamic stability, suggesting that it is a viable candidate for experimental synthesis and further characterization. With a substantial body of reported structures across multiple databases, it remains a focal point for researchers aiming to understand the structural diversity of sodium-based oxides.
Key Properties
Cross-validated computational properties for Na3FeO4, aggregated across 2 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 Na3FeO4. 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 Na3FeO4, 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. |
|---|---|---|---|---|---|
| P2/c (No. 13) | monoclinic | 0.78 | 0.0000 | -1.620 | — |
| P21 (No. 4) | monoclinic | 0.21 | 0.0154 | -1.604 | — |
| C2/m (No. 12) | monoclinic | 0.32 | 0.0199 | -5.579 | 3.60 |
| P2/c (No. 13) | monoclinic | 0.44 | 0.0253 | -5.574 | 3.63 |
| Pmn21 (No. 31) | orthorhombic | 0.00 | 0.0344 | -1.585 | — |
| P21 (No. 4) | monoclinic | 0.71 | 0.0452 | -5.554 | 2.56 |
| Pmn21 (No. 31) | orthorhombic | 0.14 | 0.0485 | -5.551 | 2.56 |
| Pbca (No. 61) | orthorhombic | 0.41 | 0.0666 | -5.533 | 2.70 |
| Pnma (No. 62) | orthorhombic | 0.00 | 0.0848 | -5.514 | 2.92 |
| Pnma (No. 62) | orthorhombic | — | — | — | 2.92 |
| C2/m (No. 12) | monoclinic | — | — | — | 3.49 |
| P2/c (No. 13) | monoclinic | — | — | — | 3.35 |
Applications
Where Na3FeO4 is used.
Frequently Asked Questions
Common questions about Na3FeO4, answered from cross-validated data.
What is Na3FeO4?
Na3FeO4 is a semiconducting layered sodium transition-metal oxide that is considered a promising candidate for advanced electrochemical applications.
What is Na3FeO4 used for?
What is the band gap of Na3FeO4?
Is Na3FeO4 a metal, semiconductor, or insulator?
Is Na3FeO4 thermodynamically stable?
What is the crystal structure of Na3FeO4?
What is the density of Na3FeO4?
How many polymorphs of Na3FeO4 are known?
What elements does Na3FeO4 contain?
Where does the data for Na3FeO4 come from?
How It Compares
Within the layered sodium transition-metal oxides class.
Within the diverse family of layered sodium transition-metal oxides, Na3FeO4 occupies a distinct niche compared to more common members like NaFeO2 or NaCoO2. While many of its siblings are heavily utilized in commercial battery architectures, Na3FeO4 represents a more specialized structural variant that offers unique insights into the coordination environments of iron within sodium-rich oxide frameworks.
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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