LiNbF6
LiNbF6 is a thermodynamically stable, insulating fluoride compound composed of lithium, niobium, and fluorine.
About LiNbF6
LiNbF6 is a complex fluoride compound characterized by its wide-band-gap insulating electronic nature. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of lithium, niobium, and fluorine atoms. Its stability suggests potential utility in specialized electrochemical or solid-state applications where insulating behavior is required. The compound is notable for its structural diversity, with multiple reported configurations across materials databases, reflecting a complex energy landscape for its atomic arrangement. This flexibility in structure makes it an intriguing subject for researchers investigating high-performance fluoride-based materials.
Key Properties
Cross-validated computational properties for LiNbF6, 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 LiNbF6. 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 LiNbF6, 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. |
|---|---|---|---|---|---|
| — | — | 5.32 | 0.0000 | -3.351 | — |
| R-3 (No. 148) | trigonal | 5.15 | 0.0000 | -3.184 | — |
| R-3 (No. 148) | trigonal | 4.79 | 0.0000 | -6.331 | 3.44 |
| — | — | 5.46 | 0.0354 | -3.316 | — |
| R-3 (No. 148) | trigonal | — | — | — | 3.11 |
| R-3 (No. 148) | trigonal | — | — | — | 3.18 |
| R-3 (No. 148) | trigonal | — | — | — | 3.06 |
Applications
Where LiNbF6 is used.
Frequently Asked Questions
Common questions about LiNbF6, answered from cross-validated data.
What is LiNbF6?
LiNbF6 is a thermodynamically stable, insulating fluoride compound composed of lithium, niobium, and fluorine.
What is LiNbF6 used for?
What is the band gap of LiNbF6?
Is LiNbF6 a metal, semiconductor, or insulator?
Is LiNbF6 thermodynamically stable?
What is the crystal structure of LiNbF6?
How many polymorphs of LiNbF6 are known?
What elements does LiNbF6 contain?
Where does the data for LiNbF6 come from?
How It Compares
As a distinct fluoride compound, LiNbF6 occupies a unique position in materials science due to its thermodynamic stability and insulating character. While it currently stands as an individual entry in its class, its properties suggest it could serve as a foundational reference point for future studies into complex lithium-niobium-fluoride systems.
Data sources & attribution
- 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)
- 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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