LiVF5
LiVF5 is a semiconducting lithium vanadium fluoride that is considered a promising candidate for synthesis due to its favorable thermodynamic stability.
About LiVF5
LiVF5 is a complex fluoride compound characterized by its semiconducting electronic structure. Its position as a near-hull material suggests it possesses favorable thermodynamic stability, making it a viable candidate for experimental synthesis and further materials characterization. This compound represents an intriguing entry in the study of lithium-based inorganic fluorides, where the interplay between the transition metal and the halide framework dictates its physical properties. Researchers are particularly interested in its potential for energy storage technologies where structural integrity and electronic behavior are paramount.
Key Properties
Cross-validated computational properties for LiVF5, 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 LiVF5. 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 LiVF5, 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 | 1.90 | 0.0023 | -6.033 | 3.00 |
| Pnma (No. 62) | orthorhombic | 2.07 | 0.0044 | -6.031 | 2.73 |
| P21/c (No. 14) | monoclinic | 1.90 | 0.0069 | -6.029 | 2.69 |
| Pnma (No. 62) | orthorhombic | 2.22 | 0.0072 | -6.028 | 3.10 |
| P21/c (No. 14) | monoclinic | 0.83 | 0.0099 | -6.026 | 2.95 |
| P-1 (No. 2) | triclinic | 1.82 | 0.0109 | -6.025 | 2.54 |
| Pnma (No. 62) | orthorhombic | 1.58 | 0.0174 | -6.018 | 2.92 |
| Pccn (No. 56) | orthorhombic | 0.77 | 0.0176 | -7.700 | 2.85 |
| I41/a (No. 88) | tetragonal | 2.00 | 0.0208 | -6.015 | 2.95 |
| P-1 (No. 2) | triclinic | 0.76 | 0.0213 | -7.696 | 2.60 |
| Pna21 (No. 33) | orthorhombic | 1.97 | 0.0213 | -6.014 | 2.64 |
| P212121 (No. 19) | orthorhombic | 0.01 | 0.0233 | -3.011 | — |
Applications
Where LiVF5 is used.
Frequently Asked Questions
Common questions about LiVF5, answered from cross-validated data.
What is LiVF5?
LiVF5 is a semiconducting lithium vanadium fluoride that is considered a promising candidate for synthesis due to its favorable thermodynamic stability.
What is LiVF5 used for?
What is the band gap of LiVF5?
Is LiVF5 a metal, semiconductor, or insulator?
Is LiVF5 thermodynamically stable?
What is the crystal structure of LiVF5?
What is the density of LiVF5?
How many polymorphs of LiVF5 are known?
What elements does LiVF5 contain?
Where does the data for LiVF5 come from?
How It Compares
As a member of the diverse family of lithium transition metal fluorides, LiVF5 occupies a unique niche due to its specific electronic character. While many related fluoride systems are investigated for their insulating properties, this compound stands out for its semiconducting nature, which may offer distinct advantages in charge transport mechanisms compared to more traditional ionic insulators within the class.
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)
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