V6O5F19
V6O5F19 is a semiconducting vanadium oxyfluoride that is considered a promising candidate for synthesis due to its favorable thermodynamic stability.
About V6O5F19
V6O5F19 is a complex oxyfluoride compound featuring vanadium in a semiconducting electronic state. Its unique composition of vanadium, oxygen, and fluorine suggests a versatile structural framework that has been documented across numerous crystallographic studies.
As a near-hull material, it is considered a prime candidate for experimental synthesis. Its existence within the chemical space of vanadium-based oxyfluorides makes it an intriguing subject for investigating electronic properties and potential functional applications.
Key Properties
Cross-validated computational properties for V6O5F19, 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 V6O5F19. 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 V6O5F19, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 0.31 | 0.0139 | -2.755 | — |
| Cm (No. 8) | monoclinic | 0.26 | 0.0176 | -2.751 | — |
| P1 (No. 1) | triclinic | 2.04 | 0.0212 | -6.594 | 2.84 |
| P1 (No. 1) | triclinic | 2.09 | 0.0213 | -6.594 | 3.27 |
| P1 (No. 1) | triclinic | 2.01 | 0.0225 | -6.592 | 2.82 |
| P1 (No. 1) | triclinic | 1.90 | 0.0228 | -6.592 | 2.82 |
| P1 (No. 1) | triclinic | 2.04 | 0.0237 | -6.591 | 2.90 |
| P1 (No. 1) | triclinic | 1.97 | 0.0245 | -6.591 | 2.94 |
| P1 (No. 1) | triclinic | 2.05 | 0.0257 | -6.589 | 2.83 |
| P1 (No. 1) | triclinic | 2.02 | 0.0257 | -6.589 | 2.81 |
| P1 (No. 1) | triclinic | 2.10 | 0.0262 | -6.589 | 2.79 |
| P1 (No. 1) | triclinic | 1.93 | 0.0267 | -6.588 | 2.84 |
Applications
Where V6O5F19 is used.
Frequently Asked Questions
Common questions about V6O5F19, answered from cross-validated data.
What is V6O5F19?
V6O5F19 is a semiconducting vanadium oxyfluoride that is considered a promising candidate for synthesis due to its favorable thermodynamic stability.
What is V6O5F19 used for?
What is the band gap of V6O5F19?
Is V6O5F19 a metal, semiconductor, or insulator?
Is V6O5F19 thermodynamically stable?
What is the crystal structure of V6O5F19?
How many polymorphs of V6O5F19 are known?
What elements does V6O5F19 contain?
Where does the data for V6O5F19 come from?
How It Compares
As a unique oxyfluoride, V6O5F19 occupies a distinct position in materials science where its specific stoichiometry allows for specialized electronic behavior that differs from simpler binary oxides or fluorides.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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