LiVF6
LiVF6 is a thermodynamically stable, wide-band-gap insulating compound composed of lithium, vanadium, and fluorine.
About LiVF6
LiVF6 is a complex fluoride compound characterized by its insulating electronic nature and wide band gap. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration within the lithium-vanadium-fluorine chemical space.
Given its high degree of structural diversity, this compound is a subject of interest for researchers investigating solid-state ionics and advanced inorganic materials. Its stability suggests potential for specialized applications where insulating properties and chemical resilience are required.
Key Properties
Cross-validated computational properties for LiVF6, 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 LiVF6. 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 LiVF6, 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/m (No. 12) | monoclinic | 3.09 | 0.0000 | -5.780 | 2.56 |
| — | — | 2.87 | 0.0000 | -3.055 | — |
| C2/m (No. 12) | monoclinic | 2.84 | 0.0000 | -2.946 | — |
| Fm-3m (No. 225) | cubic | 3.08 | 0.0018 | -5.778 | 2.67 |
| P21/c (No. 14) | monoclinic | 3.19 | 0.0060 | -5.774 | 2.98 |
| C2 (No. 5) | monoclinic | 2.92 | 0.0067 | -2.939 | — |
| P-1 (No. 2) | triclinic | 3.02 | 0.0167 | -2.930 | — |
| C2/m (No. 12) | monoclinic | 2.82 | 0.0178 | -2.928 | — |
| P-1 (No. 2) | triclinic | 3.02 | 0.0187 | -2.928 | — |
| P21/c (No. 14) | monoclinic | 3.00 | 0.0195 | -2.927 | — |
| Cmc21 (No. 36) | orthorhombic | 3.09 | 0.0239 | -5.756 | 2.59 |
| P312 (No. 149) | trigonal | 2.93 | 0.0255 | -2.921 | — |
Applications
Where LiVF6 is used.
Frequently Asked Questions
Common questions about LiVF6, answered from cross-validated data.
What is LiVF6?
LiVF6 is a thermodynamically stable, wide-band-gap insulating compound composed of lithium, vanadium, and fluorine.
What is LiVF6 used for?
What is the band gap of LiVF6?
Is LiVF6 a metal, semiconductor, or insulator?
Is LiVF6 thermodynamically stable?
What is the crystal structure of LiVF6?
What is the density of LiVF6?
How many polymorphs of LiVF6 are known?
What elements does LiVF6 contain?
Where does the data for LiVF6 come from?
How It Compares
As a distinct inorganic fluoride, LiVF6 serves as a foundational example of stable ternary systems in this chemical family. It provides a benchmark for understanding how vanadium and lithium integrate within a fluorine-rich lattice, offering a stable reference point for future studies into similar complex fluoride compounds.
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)
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