Li2MnF6
Li2MnF6 is a thermodynamically stable, wide-gap insulating fluoride compound characterized by its robust structural properties.
About Li2MnF6
Li2MnF6 is a thermodynamically stable fluoride compound that exhibits a wide-gap insulating electronic character. Its position on the convex hull suggests a robust structural integrity that makes it a subject of interest for researchers investigating stable inorganic fluorides.
Given the significant number of reported structures across various databases, this compound serves as a valuable reference point for understanding the crystalline arrangements of lithium-manganese fluorides. Its insulating nature and stability are key factors for its role in advanced material studies.
Key Properties
Cross-validated computational properties for Li2MnF6, 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 Li2MnF6. 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 Li2MnF6, 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. |
|---|---|---|---|---|---|
| P42/mnm (No. 136) | tetragonal | 2.68 | 0.0000 | -5.584 | 3.39 |
| — | — | 2.55 | 0.0000 | -2.910 | — |
| P42/mnm (No. 136) | tetragonal | 2.19 | 0.0000 | -2.835 | — |
| P321 (No. 150) | trigonal | 2.21 | 0.0003 | -2.834 | — |
| Pbcn (No. 60) | orthorhombic | 3.21 | 0.0056 | -5.579 | 3.43 |
| — | — | 2.55 | 0.0075 | -2.903 | — |
| P21/c (No. 14) | monoclinic | 2.73 | 0.0084 | -5.576 | 3.11 |
| P-3 (No. 147) | trigonal | 2.92 | 0.0133 | -5.571 | 3.06 |
| — | — | 2.34 | 0.0158 | -2.894 | — |
| P-31m (No. 162) | trigonal | 2.01 | 0.0168 | -2.818 | — |
| P-31c (No. 163) | trigonal | 3.40 | 0.0170 | -5.567 | 3.37 |
| P42/mnm (No. 136) | tetragonal | 2.24 | 0.0235 | -2.811 | — |
Applications
Where Li2MnF6 is used.
Frequently Asked Questions
Common questions about Li2MnF6, answered from cross-validated data.
What is Li2MnF6?
Li2MnF6 is a thermodynamically stable, wide-gap insulating fluoride compound characterized by its robust structural properties.
What is Li2MnF6 used for?
What is the band gap of Li2MnF6?
Is Li2MnF6 a metal, semiconductor, or insulator?
Is Li2MnF6 thermodynamically stable?
What is the crystal structure of Li2MnF6?
What is the density of Li2MnF6?
How many polymorphs of Li2MnF6 are known?
What elements does Li2MnF6 contain?
Where does the data for Li2MnF6 come from?
How It Compares
As a thermodynamically stable member of the inorganic fluoride family, Li2MnF6 represents a well-defined structural archetype. It serves as a foundational example for studying the interplay between lithium and manganese within a stable fluorine-based lattice, providing a benchmark for other complex 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)
- 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)
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
Analyze Li2MnF6 in the Lattice Graph platform
Polymorph comparison, confidence scoring, supply-chain risk, and patent monitoring — across 85 source databases.
Explore the Platform →