LiMnF3
LiMnF3 is a stable, wide-band-gap insulating fluoride compound that serves as a key subject for structural research in inorganic materials science.
About LiMnF3
LiMnF3 is a fluoride-based compound characterized by its wide-band-gap insulating electronic profile. Its structural configuration suggests it is a stable material that is likely synthesizable under appropriate laboratory conditions, making it a subject of significant interest for researchers investigating new inorganic phases. The compound is supported by a robust body of structural data, reflecting its prominence in computational and experimental materials databases. As a fluoride, it fits into a broader category of materials often explored for their unique magnetic and optical properties. Its stability profile indicates that it maintains a favorable energy state, which is a critical factor for potential integration into complex material systems where structural integrity is paramount.
Key Properties
Cross-validated computational properties for LiMnF3, 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 LiMnF3. 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 LiMnF3, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.44 | 0.0000 | -2.717 | — |
| P6322 (No. 182) | hexagonal | 2.23 | 0.0022 | -2.715 | — |
| P63cm (No. 185) | hexagonal | 2.48 | 0.0052 | -2.712 | — |
| Pnna (No. 52) | orthorhombic | 2.24 | 0.0111 | -2.706 | — |
| C2/c (No. 15) | monoclinic | 2.17 | 0.0138 | -2.704 | — |
| R-3 (No. 148) | trigonal | 2.40 | 0.0146 | -2.703 | — |
| Pmma (No. 51) | orthorhombic | 1.84 | 0.0173 | -2.700 | — |
| Pccn (No. 56) | orthorhombic | 3.52 | 0.0214 | -6.387 | 3.27 |
| Pnma (No. 62) | orthorhombic | 2.55 | 0.0215 | -2.696 | — |
| P6322 (No. 182) | hexagonal | 2.39 | 0.0233 | -2.694 | — |
| P6322 (No. 182) | hexagonal | 3.65 | 0.0246 | -6.384 | 3.46 |
| Cmcm (No. 63) | orthorhombic | 2.26 | 0.0272 | -2.690 | — |
Applications
Where LiMnF3 is used.
Frequently Asked Questions
Common questions about LiMnF3, answered from cross-validated data.
What is LiMnF3?
LiMnF3 is a stable, wide-band-gap insulating fluoride compound that serves as a key subject for structural research in inorganic materials science.
What is LiMnF3 used for?
What is the band gap of LiMnF3?
Is LiMnF3 a metal, semiconductor, or insulator?
Is LiMnF3 thermodynamically stable?
What is the crystal structure of LiMnF3?
What is the density of LiMnF3?
How many polymorphs of LiMnF3 are known?
What elements does LiMnF3 contain?
Where does the data for LiMnF3 come from?
How It Compares
As a member of the fluoride family, LiMnF3 serves as a representative example of how lithium and transition metals can be integrated into a stable, insulating framework. While it does not have direct siblings in this specific dataset, it acts as a baseline for understanding how manganese-based fluorides contribute to the development of insulating materials with predictable structural characteristics.
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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