Li3MnF6
Li3MnF6 is a semiconducting lithium manganese fluoride compound that is considered a promising candidate for synthesis due to its thermodynamic stability.
About Li3MnF6
Li3MnF6 is a complex fluoride compound composed of lithium, manganese, and fluorine. Its semiconducting electronic character and proximity to the thermodynamic hull suggest that it is a viable candidate for synthesis and further experimental investigation.
As a material of interest in solid-state chemistry, this compound benefits from a relatively rich body of structural data. Its stability profile indicates that it could serve as a functional component in specialized chemical systems where precise electronic properties are required.
Key Properties
Cross-validated computational properties for Li3MnF6, 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 Li3MnF6. 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 Li3MnF6, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 1.72 | 0.0021 | -5.665 | 2.85 |
| P-1 (No. 2) | triclinic | 1.37 | 0.0229 | -5.645 | 2.83 |
| P21/c (No. 14) | monoclinic | 1.89 | 0.0292 | -5.638 | 3.03 |
| P1 (No. 1) | triclinic | 0.64 | 0.0370 | -2.903 | — |
| Cc (No. 9) | monoclinic | 1.61 | 0.0371 | -5.630 | 2.87 |
| P1 (No. 1) | triclinic | 1.68 | 0.0376 | -5.630 | 2.99 |
| P21/c (No. 14) | monoclinic | 0.79 | 0.0509 | -2.889 | — |
| P21/c (No. 14) | monoclinic | 1.58 | 0.0776 | -5.590 | 2.69 |
| C2/m (No. 12) | monoclinic | 1.90 | 0.0853 | -5.582 | 2.71 |
| C2/m (No. 12) | monoclinic | 0.20 | 0.0930 | -5.575 | 2.94 |
| C2/m (No. 12) | monoclinic | 0.33 | 0.1263 | -2.814 | — |
| C2/m (No. 12) | monoclinic | 0.33 | 0.1265 | -2.813 | — |
Applications
Where Li3MnF6 is used.
Frequently Asked Questions
Common questions about Li3MnF6, answered from cross-validated data.
What is Li3MnF6?
Li3MnF6 is a semiconducting lithium manganese fluoride compound that is considered a promising candidate for synthesis due to its thermodynamic stability.
What is Li3MnF6 used for?
What is the band gap of Li3MnF6?
Is Li3MnF6 a metal, semiconductor, or insulator?
Is Li3MnF6 thermodynamically stable?
What is the crystal structure of Li3MnF6?
What is the density of Li3MnF6?
How many polymorphs of Li3MnF6 are known?
What elements does Li3MnF6 contain?
Where does the data for Li3MnF6 come from?
How It Compares
As a unique fluoride-based material, Li3MnF6 occupies a distinct space in inorganic chemistry. While it does not share a direct structural class with common battery materials, its composition highlights the versatility of manganese-fluorine frameworks in developing stable, semiconducting architectures for future research.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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