Li2Mn3F8
Li2Mn3F8 is a wide-gap insulating fluoride compound that is theoretically stable enough to be synthesized for material science applications.
About Li2Mn3F8
Li2Mn3F8 is a complex fluoride compound characterized by its wide-gap insulating electronic profile. Its structural configuration suggests a high degree of chemical interest, supported by a significant number of reported structures across various databases.
As a near-hull material, it is considered likely to be synthesizable under appropriate laboratory conditions. This stability profile positions it as a subject of interest for researchers investigating new inorganic fluoride frameworks and their potential functional properties.
Key Properties
Cross-validated computational properties for Li2Mn3F8, 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 Li2Mn3F8. 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 Li2Mn3F8, 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. |
|---|---|---|---|---|---|
| P-1 (No. 2) | triclinic | 2.01 | 0.0153 | -2.627 | — |
| P-1 (No. 2) | triclinic | 3.14 | 0.0247 | -6.589 | 3.43 |
| P4332 (No. 212) | cubic | 3.52 | 0.0313 | -6.582 | 3.18 |
| P21/c (No. 14) | monoclinic | 1.75 | 0.0319 | -2.611 | — |
| P21/c (No. 14) | monoclinic | 3.36 | 0.0324 | -6.581 | 3.18 |
| Pnnm (No. 58) | orthorhombic | 2.00 | 0.0384 | -2.604 | — |
| Cmce (No. 64) | orthorhombic | 3.38 | 0.0396 | -6.574 | 3.16 |
| I41/a (No. 88) | tetragonal | 3.38 | 0.0544 | -6.559 | 3.46 |
| P63mc (No. 186) | hexagonal | 2.11 | 0.0556 | -2.587 | — |
| Pmn21 (No. 31) | orthorhombic | 2.12 | 0.0560 | -2.587 | — |
| P21/c (No. 14) | monoclinic | 2.86 | 0.0561 | -6.558 | 3.12 |
| P63mc (No. 186) | hexagonal | 3.36 | 0.0578 | -6.556 | 3.27 |
Applications
Where Li2Mn3F8 is used.
Frequently Asked Questions
Common questions about Li2Mn3F8, answered from cross-validated data.
What is Li2Mn3F8?
Li2Mn3F8 is a wide-gap insulating fluoride compound that is theoretically stable enough to be synthesized for material science applications.
What is Li2Mn3F8 used for?
What is the band gap of Li2Mn3F8?
Is Li2Mn3F8 a metal, semiconductor, or insulator?
Is Li2Mn3F8 thermodynamically stable?
What is the crystal structure of Li2Mn3F8?
How many polymorphs of Li2Mn3F8 are known?
What elements does Li2Mn3F8 contain?
Where does the data for Li2Mn3F8 come from?
How It Compares
As a distinct inorganic fluoride, Li2Mn3F8 represents a unique structural arrangement within the broader landscape of lithium-manganese-fluorine systems. While it lacks direct siblings in this specific classification, its status as a near-hull phase distinguishes it from more volatile or unstable compositions, marking it as a viable candidate for experimental synthesis and characterization.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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