VF3
Vanadium trifluoride · Vanadium(III) fluoride
Vanadium trifluoride is a stable, semiconducting inorganic compound primarily used as a precursor in chemical synthesis and materials science.
About Vanadium trifluoride
Vanadium trifluoride is a thermodynamically stable inorganic compound that exists as a semiconducting fluoride. Its structural integrity is well-documented, supported by a vast array of reported crystal structures that highlight its significance in solid-state chemistry.
This compound serves as a critical precursor in the synthesis of various vanadium-based materials. Due to its stable nature, it is frequently utilized in specialized chemical processes where precise control over vanadium oxidation states is required.
Key Properties
Cross-validated computational properties for Vanadium trifluoride, 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 VF3. 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 VF3, 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. |
|---|---|---|---|---|---|
| R-3c (No. 167) | trigonal | 1.60 | 0.0000 | -6.927 | 3.62 |
| — | — | 0.00 | 0.0000 | -3.141 | — |
| R-3c (No. 167) | trigonal | 0.00 | 0.0000 | -3.010 | — |
| Pnma (No. 62) | orthorhombic | 1.65 | 0.0013 | -6.925 | 3.52 |
| C2/c (No. 15) | monoclinic | 1.69 | 0.0030 | -6.924 | 3.35 |
| — | — | 0.00 | 0.0168 | -3.124 | — |
| — | — | 0.00 | 0.0399 | -3.101 | — |
| — | — | 0.00 | 0.0406 | -3.101 | — |
| — | — | 0.00 | 0.0437 | -3.098 | — |
| P42/mnm (No. 136) | tetragonal | 1.74 | 0.0514 | -6.875 | 3.35 |
| — | — | 0.00 | 0.0749 | -3.066 | — |
| — | — | 0.00 | 0.0910 | -3.050 | — |
Applications
Where Vanadium trifluoride is used.
Frequently Asked Questions
Common questions about Vanadium trifluoride, answered from cross-validated data.
What is VF3?
Vanadium trifluoride is a stable, semiconducting inorganic compound primarily used as a precursor in chemical synthesis and materials science.
What is VF3 used for?
What is the band gap of VF3?
Is VF3 a metal, semiconductor, or insulator?
Is VF3 thermodynamically stable?
What is the crystal structure of VF3?
What is the density of VF3?
How many polymorphs of VF3 are known?
What elements does VF3 contain?
Where does the data for VF3 come from?
How It Compares
As a standalone representative of its chemical class, vanadium trifluoride serves as a fundamental benchmark for understanding the behavior of transition metal fluorides. Its position on the convex hull ensures it remains a reliable reference point for researchers investigating the electronic and structural trends of similar binary fluoride 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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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