Li3FeF6
Li3FeF6 is a stable, insulating fluoride compound known for its diverse structural configurations.
About Li3FeF6
Li3FeF6 is a distinct fluoride compound that exhibits insulating electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement within its chemical system.
The material is characterized by a high degree of structural diversity, with numerous reported configurations across major databases. This structural richness makes it a compelling subject for researchers investigating the fundamental properties of lithium-iron-fluorine systems.
Key Properties
Cross-validated computational properties for Li3FeF6, 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 Li3FeF6. 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 Li3FeF6, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 3.98 | 0.0000 | -5.552 | 3.16 |
| Pna21 (No. 33) | orthorhombic | 4.07 | 0.0027 | -5.549 | 3.20 |
| R-3 (No. 148) | trigonal | 3.81 | 0.0215 | -5.530 | 3.10 |
| P-31c (No. 163) | trigonal | 4.01 | 0.0254 | -5.526 | 2.91 |
| P-31c (No. 163) | trigonal | 4.07 | 0.0283 | -5.524 | 2.88 |
| P21/c (No. 14) | monoclinic | 3.98 | 0.0283 | -5.524 | 3.04 |
| R-3 (No. 148) | trigonal | 1.25 | 0.0317 | -2.789 | — |
| — | — | 3.38 | 0.0385 | -2.817 | — |
| C2/c (No. 15) | monoclinic | 3.76 | 0.0425 | -5.509 | 2.92 |
| P-31m (No. 162) | trigonal | 3.81 | 0.0884 | -5.463 | 3.00 |
| P-31c (No. 163) | trigonal | 0.00 | 0.1079 | -2.713 | — |
| P-31c (No. 163) | trigonal | 0.04 | 0.1230 | -2.698 | — |
Frequently Asked Questions
Common questions about Li3FeF6, answered from cross-validated data.
What is Li3FeF6?
Li3FeF6 is a stable, insulating fluoride compound known for its diverse structural configurations.
What is the band gap of Li3FeF6?
Is Li3FeF6 a metal, semiconductor, or insulator?
Is Li3FeF6 thermodynamically stable?
What is the crystal structure of Li3FeF6?
What is the density of Li3FeF6?
How many polymorphs of Li3FeF6 are known?
What elements does Li3FeF6 contain?
Where does the data for Li3FeF6 come from?
How It Compares
As a stable fluoride phase, Li3FeF6 serves as a foundational reference point for understanding the interplay between lithium and iron in complex anionic frameworks. Its position on the convex hull highlights its chemical durability compared to more metastable configurations within similar fluoride-based material classes.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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