LiMnF4
LiMnF4 is a thermodynamically stable, semiconducting inorganic compound composed of lithium, manganese, and fluorine.
About LiMnF4
LiMnF4 is a distinct fluoride compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration that has attracted significant attention in computational materials research.
Its presence across numerous reported structures highlights its structural versatility and importance within inorganic chemistry. Researchers study this material to better understand the interplay between lithium, manganese, and fluorine in crystalline lattices.
Key Properties
Cross-validated computational properties for LiMnF4, 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 LiMnF4. 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 LiMnF4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 1.85 | 0.0000 | -6.055 | 3.56 |
| C2/m (No. 12) | monoclinic | 0.97 | 0.0000 | -2.772 | — |
| I41/a (No. 88) | tetragonal | 0.00 | 0.0013 | -6.054 | 3.22 |
| — | — | 0.84 | 0.0014 | -2.877 | — |
| P1 (No. 1) | triclinic | 2.00 | 0.0014 | -6.054 | 3.22 |
| Pbcn (No. 60) | orthorhombic | 1.89 | 0.0028 | -6.052 | 3.70 |
| C2/m (No. 12) | monoclinic | 1.98 | 0.0075 | -6.048 | 3.59 |
| Pbcn (No. 60) | orthorhombic | 0.00 | 0.0078 | -2.764 | — |
| P21/c (No. 14) | monoclinic | 0.81 | 0.0156 | -2.756 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0160 | -2.756 | — |
| Cmmm (No. 65) | orthorhombic | 0.68 | 0.0166 | -6.038 | 3.63 |
| Pmmn (No. 59) | orthorhombic | 1.32 | 0.0167 | -6.038 | 3.35 |
Applications
Where LiMnF4 is used.
Frequently Asked Questions
Common questions about LiMnF4, answered from cross-validated data.
What is LiMnF4?
LiMnF4 is a thermodynamically stable, semiconducting inorganic compound composed of lithium, manganese, and fluorine.
What is LiMnF4 used for?
What is the band gap of LiMnF4?
Is LiMnF4 a metal, semiconductor, or insulator?
Is LiMnF4 thermodynamically stable?
What is the crystal structure of LiMnF4?
What is the density of LiMnF4?
How many polymorphs of LiMnF4 are known?
What elements does LiMnF4 contain?
Where does the data for LiMnF4 come from?
How It Compares
As a unique member of the lithium-manganese-fluorine system, LiMnF4 serves as a foundational reference point for understanding stable fluoride architectures. It occupies a critical position in the landscape of ternary fluorides, offering a stable baseline for comparison against more complex or metastable phases within the broader class of inorganic fluorides.
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)
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