Li2MnF4
Li2MnF4 is a wide-gap insulating fluoride compound that is considered a viable candidate for synthesis due to its favorable thermodynamic stability.
About Li2MnF4
Li2MnF4 is an insulating fluoride compound characterized by a wide electronic band gap. Its status as a near-hull material suggests it is a promising candidate for experimental synthesis and further exploration in materials science research. The compound exhibits significant structural complexity, as evidenced by the large number of reported configurations across major databases. This structural variety highlights its potential for nuanced behavior in solid-state applications. It represents a specific stoichiometry within the lithium-manganese-fluorine system, offering a unique platform for studying ionic interactions in insulating fluoride frameworks.
Key Properties
Cross-validated computational properties for Li2MnF4, 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 Li2MnF4. 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 Li2MnF4, 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. |
|---|---|---|---|---|---|
| P4322 (No. 95) | tetragonal | 2.31 | 0.0115 | -2.841 | — |
| P21/c (No. 14) | monoclinic | 2.10 | 0.0145 | -2.838 | — |
| I41md (No. 109) | tetragonal | 2.29 | 0.0175 | -2.835 | — |
| P4322 (No. 95) | tetragonal | 4.03 | 0.0216 | -6.006 | 2.97 |
| Fd-3m (No. 227) | cubic | 2.62 | 0.0234 | -2.829 | — |
| C2/c (No. 15) | monoclinic | 4.02 | 0.0241 | -6.004 | 2.96 |
| P21/c (No. 14) | monoclinic | 3.63 | 0.0256 | -6.002 | 3.00 |
| I41/amd (No. 141) | tetragonal | 3.91 | 0.0306 | -5.997 | 2.94 |
| Pc (No. 7) | monoclinic | 3.85 | 0.0314 | -5.996 | 2.91 |
| P21/c (No. 14) | monoclinic | 3.83 | 0.0318 | -5.996 | 2.91 |
| Pc (No. 7) | monoclinic | 2.16 | 0.0328 | -5.995 | 2.92 |
| P4322 (No. 95) | tetragonal | 2.42 | 0.0368 | -2.816 | — |
Applications
Where Li2MnF4 is used.
Frequently Asked Questions
Common questions about Li2MnF4, answered from cross-validated data.
What is Li2MnF4?
Li2MnF4 is a wide-gap insulating fluoride compound that is considered a viable candidate for synthesis due to its favorable thermodynamic stability.
What is Li2MnF4 used for?
What is the band gap of Li2MnF4?
Is Li2MnF4 a metal, semiconductor, or insulator?
Is Li2MnF4 thermodynamically stable?
What is the crystal structure of Li2MnF4?
How many polymorphs of Li2MnF4 are known?
What elements does Li2MnF4 contain?
Where does the data for Li2MnF4 come from?
How It Compares
As a member of the fluoride-based material class, Li2MnF4 serves as a specialized example of how lithium and manganese can coordinate within a fluorine-rich lattice. While it does not have direct siblings in this specific dataset, its near-hull stability positions it as a significant point of interest for researchers investigating the design of new insulating fluoride materials.
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)
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