Na3MnF6
Na3MnF6 is a metastable, semimetallic fluoride compound containing sodium and manganese.
About Na3MnF6
Na3MnF6 is a complex fluoride compound composed of sodium, manganese, and fluorine. Its electronic structure exhibits semimetallic behavior, characterized by a near-zero band gap that distinguishes it from typical insulating fluoride salts.
Due to its position above the thermodynamic hull, this compound is considered a metastable phase. While it has been documented across multiple structural databases, its relative instability suggests it may require specific synthetic conditions to be stabilized or observed in practical settings.
Key Properties
Cross-validated computational properties for Na3MnF6, 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 Na3MnF6. 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 Na3MnF6, 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 | 0.44 | 0.0000 | -2.808 | — |
| — | — | 0.40 | 0.0000 | -2.918 | — |
| — | — | 1.05 | 0.1225 | -2.795 | — |
| P21/c (No. 14) | monoclinic | 0.09 | 0.1587 | -5.238 | 2.98 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.15 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.16 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.15 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.31 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.28 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.98 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.21 |
| P21/c (No. 14) | monoclinic | — | — | — | 3.13 |
Frequently Asked Questions
Common questions about Na3MnF6, answered from cross-validated data.
What is Na3MnF6?
Na3MnF6 is a metastable, semimetallic fluoride compound containing sodium and manganese.
What is the band gap of Na3MnF6?
Is Na3MnF6 a metal, semiconductor, or insulator?
Is Na3MnF6 thermodynamically stable?
What is the crystal structure of Na3MnF6?
How many polymorphs of Na3MnF6 are known?
What elements does Na3MnF6 contain?
Where does the data for Na3MnF6 come from?
How It Compares
As a unique fluoride phase, Na3MnF6 occupies a distinct space in materials research. Without direct structural siblings in this specific chemical group, it serves as a primary example of how manganese-based fluorides can exhibit unconventional electronic properties compared to more common, stable ionic fluoride insulators.
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)
- 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)
- 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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