LiVF4
LiVF4 is a stable, wide-band-gap insulating material composed of lithium, vanadium, and fluorine.
About LiVF4
LiVF4 is a distinct inorganic compound characterized by its insulating electronic nature and wide band gap. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement of lithium, vanadium, and fluorine atoms.
Its stability and electronic properties make it a subject of significant interest for researchers investigating advanced dielectric or solid-state materials. The compound is well-documented, with a substantial number of reported structures across major materials databases.
Key Properties
Cross-validated computational properties for LiVF4, 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 LiVF4. 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 LiVF4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.44 | 0.0000 | -6.343 | 3.45 |
| P21/c (No. 14) | monoclinic | 0.17 | 0.0000 | -3.074 | — |
| P21/c (No. 14) | monoclinic | 2.06 | 0.0046 | -6.338 | 3.46 |
| Cmmm (No. 65) | orthorhombic | 0.00 | 0.0048 | -3.069 | — |
| Pbcn (No. 60) | orthorhombic | 2.40 | 0.0056 | -6.337 | 3.49 |
| Pbcn (No. 60) | orthorhombic | 0.13 | 0.0064 | -3.067 | — |
| Cmmm (No. 65) | orthorhombic | 2.10 | 0.0068 | -6.336 | 3.47 |
| I41md (No. 109) | tetragonal | 2.19 | 0.0100 | -6.333 | 3.48 |
| P2/c (No. 13) | monoclinic | 2.43 | 0.0100 | -6.333 | 3.51 |
| P21/c (No. 14) | monoclinic | 0.05 | 0.0155 | -3.058 | — |
| C2/c (No. 15) | monoclinic | 2.12 | 0.0157 | -6.327 | 2.81 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0169 | -3.057 | — |
Frequently Asked Questions
Common questions about LiVF4, answered from cross-validated data.
What is LiVF4?
LiVF4 is a stable, wide-band-gap insulating material composed of lithium, vanadium, and fluorine.
What is the band gap of LiVF4?
Is LiVF4 a metal, semiconductor, or insulator?
Is LiVF4 thermodynamically stable?
What is the crystal structure of LiVF4?
What is the density of LiVF4?
How many polymorphs of LiVF4 are known?
What elements does LiVF4 contain?
Where does the data for LiVF4 come from?
How It Compares
As a unique member of its chemical family, LiVF4 stands out due to its high thermodynamic stability and insulating character, serving as a foundational reference point for studying lithium-based fluorides.
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)
- 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)
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