LiVF3
LiVF3 is a semiconducting lithium vanadium fluoride that is considered a likely candidate for laboratory synthesis.
About LiVF3
LiVF3 is a semiconducting ternary fluoride compound composed of lithium, vanadium, and fluorine. Its position near the thermodynamic stability hull suggests that it is a viable target for experimental synthesis and potential material development.
Given the significant number of reported structures across various databases, this compound represents a well-characterized area of interest in inorganic solid-state chemistry. Its semiconducting nature makes it a subject of study for researchers exploring new functional materials.
Key Properties
Cross-validated computational properties for LiVF3, 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 LiVF3. 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 LiVF3, 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. |
|---|---|---|---|---|---|
| R3c (No. 161) | trigonal | 2.57 | 0.0185 | -6.393 | 3.55 |
| Pccn (No. 56) | orthorhombic | 2.62 | 0.0212 | -6.391 | 3.23 |
| Pnna (No. 52) | orthorhombic | 2.54 | 0.0276 | -6.384 | 3.18 |
| Pnma (No. 62) | orthorhombic | 2.43 | 0.0358 | -6.376 | 3.33 |
| P213 (No. 198) | cubic | 2.68 | 0.0372 | -6.375 | 3.25 |
| R-3 (No. 148) | trigonal | 2.55 | 0.0451 | -6.367 | 3.23 |
| Pbca (No. 61) | orthorhombic | 2.44 | 0.0535 | -6.358 | 2.94 |
| C2/c (No. 15) | monoclinic | 2.38 | 0.0703 | -6.342 | 2.81 |
| P213 (No. 198) | cubic | 2.61 | 0.0712 | -6.341 | 3.24 |
| P21/m (No. 11) | monoclinic | 2.23 | 0.0792 | -6.333 | 3.19 |
| Pnma (No. 62) | orthorhombic | 1.16 | 0.0849 | -2.822 | — |
| P63/mmc (No. 194) | hexagonal | 1.98 | 0.0916 | -6.320 | 2.18 |
Applications
Where LiVF3 is used.
Frequently Asked Questions
Common questions about LiVF3, answered from cross-validated data.
What is LiVF3?
LiVF3 is a semiconducting lithium vanadium fluoride that is considered a likely candidate for laboratory synthesis.
What is LiVF3 used for?
What is the band gap of LiVF3?
Is LiVF3 a metal, semiconductor, or insulator?
Is LiVF3 thermodynamically stable?
What is the crystal structure of LiVF3?
What is the density of LiVF3?
How many polymorphs of LiVF3 are known?
What elements does LiVF3 contain?
Where does the data for LiVF3 come from?
How It Compares
As a unique ternary fluoride, LiVF3 occupies a distinct niche in materials research where its structural diversity and electronic properties are evaluated for potential integration into advanced chemical systems.
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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