LiMnF5
LiMnF5 is a semiconducting ternary fluoride compound that is considered a promising candidate for synthesis due to its favorable thermodynamic stability.
About LiMnF5
LiMnF5 is a complex fluoride material characterized by its semiconducting electronic nature. As a near-hull compound, it occupies a favorable position in the energy landscape, suggesting that it is a viable candidate for experimental synthesis and further laboratory investigation.
Its structural diversity is underscored by numerous reported configurations across major materials databases. This richness in structural data makes it an intriguing subject for researchers aiming to understand the interplay between lithium, manganese, and fluorine in solid-state systems.
Key Properties
Cross-validated computational properties for LiMnF5, 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 LiMnF5. 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 LiMnF5, 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 | 1.43 | 0.0144 | -5.633 | 3.26 |
| P-1 (No. 2) | triclinic | 0.74 | 0.0152 | -5.632 | 2.91 |
| Pnma (No. 62) | orthorhombic | 0.67 | 0.0197 | -5.627 | 2.81 |
| Pmmn (No. 59) | orthorhombic | 0.59 | 0.0214 | -5.626 | 2.84 |
| I41/a (No. 88) | tetragonal | 1.50 | 0.0230 | -5.624 | 3.07 |
| P212121 (No. 19) | orthorhombic | 1.99 | 0.0232 | -5.624 | 2.84 |
| P-1 (No. 2) | triclinic | 1.80 | 0.0261 | -7.451 | 2.91 |
| P-1 (No. 2) | triclinic | 0.85 | 0.0268 | -2.624 | — |
| P212121 (No. 19) | orthorhombic | 2.28 | 0.0326 | -5.614 | 2.76 |
| P21/c (No. 14) | monoclinic | 1.57 | 0.0429 | -2.608 | — |
| Pmmn (No. 59) | orthorhombic | 0.08 | 0.0576 | -2.594 | — |
| P-1 (No. 2) | triclinic | 1.31 | 0.0650 | -5.582 | 2.94 |
Applications
Where LiMnF5 is used.
Frequently Asked Questions
Common questions about LiMnF5, answered from cross-validated data.
What is LiMnF5?
LiMnF5 is a semiconducting ternary fluoride compound that is considered a promising candidate for synthesis due to its favorable thermodynamic stability.
What is LiMnF5 used for?
What is the band gap of LiMnF5?
Is LiMnF5 a metal, semiconductor, or insulator?
Is LiMnF5 thermodynamically stable?
What is the crystal structure of LiMnF5?
What is the density of LiMnF5?
How many polymorphs of LiMnF5 are known?
What elements does LiMnF5 contain?
Where does the data for LiMnF5 come from?
How It Compares
As a distinct fluoride compound, LiMnF5 serves as a unique entry in the broader landscape of lithium-manganese-fluorine systems. While it currently stands as a singular study in this context, its stability profile and electronic properties position it as a foundational reference point for exploring the synthesis and behavior of related ternary fluoride materials.
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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