Na2FeO3
Na2FeO3 is a thermodynamically stable, semiconducting layered sodium transition-metal oxide used primarily in advanced materials research for energy storage.
About Na2FeO3
Na2FeO3 is a member of the layered sodium transition-metal oxide family, characterized by its semiconducting electronic structure. Its position on the convex hull indicates that it is a thermodynamically stable phase, making it a significant candidate for structural and electrochemical investigations. The material has been extensively documented across multiple crystallographic databases, reflecting its importance in solid-state chemistry. It is primarily utilized in research contexts focused on developing advanced electrode materials for sodium-ion battery technologies, where layered oxides serve as critical frameworks for ion transport. Its stable architecture provides a robust foundation for exploring the redox behavior of iron within oxide lattices.
Key Properties
Cross-validated computational properties for Na2FeO3, 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 Na2FeO3. 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 Na2FeO3, 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. |
|---|---|---|---|---|---|
| Cc (No. 9) | monoclinic | 1.94 | 0.0000 | -5.985 | 3.66 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0000 | -1.667 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0001 | -1.667 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0001 | -1.667 | — |
| C2/c (No. 15) | monoclinic | 0.00 | 0.0001 | -1.667 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0001 | -1.667 | — |
| Fdd2 (No. 43) | orthorhombic | 1.07 | 0.0149 | -5.970 | 3.87 |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0152 | -1.652 | — |
| C2/m (No. 12) | monoclinic | 0.00 | 0.0152 | -1.652 | — |
| Cc (No. 9) | monoclinic | 0.65 | 0.0162 | -1.651 | — |
| — | — | 0.00 | 0.0170 | -1.639 | — |
| Fddd (No. 70) | orthorhombic | 0.18 | 0.0175 | -5.967 | 3.92 |
Applications
Where Na2FeO3 is used.
Frequently Asked Questions
Common questions about Na2FeO3, answered from cross-validated data.
What is Na2FeO3?
Na2FeO3 is a thermodynamically stable, semiconducting layered sodium transition-metal oxide used primarily in advanced materials research for energy storage.
What is Na2FeO3 used for?
What is the band gap of Na2FeO3?
Is Na2FeO3 a metal, semiconductor, or insulator?
Is Na2FeO3 thermodynamically stable?
What is the crystal structure of Na2FeO3?
What is the density of Na2FeO3?
How many polymorphs of Na2FeO3 are known?
What elements does Na2FeO3 contain?
Where does the data for Na2FeO3 come from?
How It Compares
Within the layered sodium transition-metal oxides class.
Within the broader class of layered sodium transition-metal oxides, Na2FeO3 occupies a distinct niche compared to more common cathode materials like NaCoO2 or NaNiO2. While many of its siblings are heavily utilized in commercial applications, Na2FeO3 is primarily studied for its unique structural stability and the specific electronic properties afforded by its iron-based framework, setting it apart from the widely commercialized cobalt and nickel analogs.
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)
- 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)
Analyze Na2FeO3 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →