Li2MnF5
Li2MnF5 is a thermodynamically stable semiconducting fluoride compound characterized by significant structural diversity.
About Li2MnF5
Li2MnF5 is a distinct fluoride compound that occupies a stable position on the convex hull, indicating robust thermodynamic favorability. As a semiconducting material, it exhibits electronic characteristics that distinguish it from simple ionic insulators, making it a subject of interest for fundamental materials research.
With numerous reported structural variations across multiple databases, this compound demonstrates significant structural flexibility. Its composition of lithium, manganese, and fluorine suggests potential utility in specialized electrochemical or solid-state applications where stable, semiconducting fluoride frameworks are required.
Key Properties
Cross-validated computational properties for Li2MnF5, 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 Li2MnF5. 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 Li2MnF5, 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 | 1.84 | 0.0000 | -5.815 | 3.29 |
| C2/c (No. 15) | monoclinic | 0.66 | 0.0000 | -2.877 | — |
| — | — | 0.62 | 0.0038 | -2.943 | — |
| Cmcm (No. 63) | orthorhombic | 1.62 | 0.0315 | -5.784 | 2.97 |
| Cmcm (No. 63) | orthorhombic | 0.36 | 0.0342 | -2.843 | — |
| P21/c (No. 14) | monoclinic | 0.87 | 0.0542 | -5.761 | 3.06 |
| Pnma (No. 62) | orthorhombic | 1.84 | 0.0560 | -5.759 | 2.66 |
| Cmcm (No. 63) | orthorhombic | 0.39 | 0.0582 | -2.819 | — |
| Pna21 (No. 33) | orthorhombic | 1.43 | 0.0617 | -5.754 | 2.83 |
| Pnma (No. 62) | orthorhombic | 0.77 | 0.0622 | -5.753 | 2.76 |
| P212121 (No. 19) | orthorhombic | 2.63 | 0.0627 | -5.753 | 2.72 |
| Pna21 (No. 33) | orthorhombic | 1.78 | 0.0627 | -5.753 | 2.51 |
Applications
Where Li2MnF5 is used.
Frequently Asked Questions
Common questions about Li2MnF5, answered from cross-validated data.
What is Li2MnF5?
Li2MnF5 is a thermodynamically stable semiconducting fluoride compound characterized by significant structural diversity.
What is Li2MnF5 used for?
What is the band gap of Li2MnF5?
Is Li2MnF5 a metal, semiconductor, or insulator?
Is Li2MnF5 thermodynamically stable?
What is the crystal structure of Li2MnF5?
What is the density of Li2MnF5?
How many polymorphs of Li2MnF5 are known?
What elements does Li2MnF5 contain?
Where does the data for Li2MnF5 come from?
How It Compares
As a unique fluoride phase, Li2MnF5 serves as a representative example of stable ternary lithium-manganese-fluorine systems. It stands out for its high degree of structural diversity compared to more rigid or less characterized fluoride materials, providing a versatile platform for investigating the interplay between transition metal coordination and semiconducting behavior.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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