Li2VF4
Li2VF4 is a semiconducting lithium vanadium fluoride compound that is considered a viable candidate for synthesis due to its thermodynamic stability.
About Li2VF4
Li2VF4 is a complex fluoride material characterized by its semiconducting electronic structure. Its position near the thermodynamic hull indicates that it is a stable candidate for experimental realization and further study in materials science research. The compound represents a significant point of interest due to its structural diversity, with numerous reported configurations across major databases. This variety suggests a flexible lattice capable of accommodating different atomic arrangements, which is essential for exploring new functional properties in fluoride-based systems.
Key Properties
Cross-validated computational properties for Li2VF4, aggregated across 2 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 Li2VF4. 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 Li2VF4, 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. |
|---|---|---|---|---|---|
| P4122 (No. 91) | tetragonal | 2.75 | 0.0169 | -6.013 | 3.18 |
| Imma (No. 74) | orthorhombic | 2.74 | 0.0225 | -6.008 | 2.90 |
| Pbam (No. 55) | orthorhombic | 2.73 | 0.0332 | -5.997 | 2.96 |
| P2/c (No. 13) | monoclinic | 1.15 | 0.0364 | -5.994 | 2.86 |
| P21/c (No. 14) | monoclinic | 3.09 | 0.0368 | -5.993 | 2.90 |
| R-3 (No. 148) | trigonal | 1.37 | 0.0492 | -5.981 | 2.65 |
| P21/c (No. 14) | monoclinic | 2.62 | 0.0602 | -5.970 | 2.89 |
| I4/mmm (No. 139) | tetragonal | 2.43 | 0.0619 | -5.968 | 2.98 |
| Pna21 (No. 33) | orthorhombic | 2.74 | 0.0634 | -5.967 | 2.90 |
| R-3 (No. 148) | trigonal | 0.32 | 0.0652 | -5.965 | 2.55 |
| P21/c (No. 14) | monoclinic | 2.65 | 0.0695 | -5.961 | 2.79 |
| C2/c (No. 15) | monoclinic | 1.63 | 0.0720 | -2.916 | — |
Applications
Where Li2VF4 is used.
Frequently Asked Questions
Common questions about Li2VF4, answered from cross-validated data.
What is Li2VF4?
Li2VF4 is a semiconducting lithium vanadium fluoride compound that is considered a viable candidate for synthesis due to its thermodynamic stability.
What is Li2VF4 used for?
What is the band gap of Li2VF4?
Is Li2VF4 a metal, semiconductor, or insulator?
Is Li2VF4 thermodynamically stable?
What is the crystal structure of Li2VF4?
What is the density of Li2VF4?
How many polymorphs of Li2VF4 are known?
What elements does Li2VF4 contain?
Where does the data for Li2VF4 come from?
How It Compares
As a distinct fluoride compound, Li2VF4 occupies a unique niche in materials exploration. While it currently stands as a singular subject of study within this specific chemical space, its proximity to the thermodynamic stability limit positions it as a promising benchmark for future research into lithium-vanadium-fluoride frameworks.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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