Na3MnO3
Na3MnO3 is a semiconducting layered oxide of sodium and manganese that is considered a promising candidate for synthesis and study in energy storage applications.
About Na3MnO3
Na3MnO3 belongs to the class of layered sodium transition-metal oxides, characterized by its semiconducting electronic structure. Its position near the thermodynamic hull suggests that it is a viable target for experimental synthesis and structural investigation.
This compound is of significant interest for its potential role in battery technologies, where layered oxides are frequently utilized as electrode materials. Its structural versatility, supported by numerous reported configurations, makes it a subject of ongoing research in solid-state chemistry.
Key Properties
Cross-validated computational properties for Na3MnO3, 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 Na3MnO3. 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 Na3MnO3, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.19 | 0.0095 | -1.688 | — |
| P42/mnm (No. 136) | tetragonal | 0.00 | 0.0166 | -1.681 | — |
| P21/c (No. 14) | monoclinic | 1.26 | 0.0224 | -5.763 | 2.86 |
| P42/mnm (No. 136) | tetragonal | 0.99 | 0.0336 | -5.751 | 2.77 |
| P21/c (No. 14) | monoclinic | 0.29 | 0.0344 | -1.663 | — |
| Cmce (No. 64) | orthorhombic | 0.88 | 0.0415 | -5.744 | 2.95 |
| P21/c (No. 14) | monoclinic | 0.64 | 0.0531 | -5.732 | 2.86 |
| — | — | 0.81 | 0.0563 | -1.715 | — |
| P-1 (No. 2) | triclinic | 0.68 | 0.0584 | -5.727 | 2.78 |
| P-1 (No. 2) | triclinic | 0.12 | 0.0585 | -1.639 | — |
| P21/c (No. 14) | monoclinic | 0.56 | 0.0924 | -5.693 | 2.74 |
| P-1 (No. 2) | triclinic | — | — | — | 2.78 |
Applications
Where Na3MnO3 is used.
Frequently Asked Questions
Common questions about Na3MnO3, answered from cross-validated data.
What is Na3MnO3?
Na3MnO3 is a semiconducting layered oxide of sodium and manganese that is considered a promising candidate for synthesis and study in energy storage applications.
What is Na3MnO3 used for?
What is the band gap of Na3MnO3?
Is Na3MnO3 a metal, semiconductor, or insulator?
Is Na3MnO3 thermodynamically stable?
What is the crystal structure of Na3MnO3?
How many polymorphs of Na3MnO3 are known?
What elements does Na3MnO3 contain?
Where does the data for Na3MnO3 come from?
How It Compares
Within the layered sodium transition-metal oxides class.
Within the family of layered sodium transition-metal oxides, Na3MnO3 occupies a distinct compositional space compared to more common cathode materials like NaCoO2 or NaMnO2. While many of its siblings are widely established as battery components, Na3MnO3 represents a less conventional stoichiometry that offers a different balance of stability and electrochemical potential.
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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