V4O5F7
V4O5F7 is a stable semiconducting oxyfluoride compound composed of vanadium, oxygen, and fluorine.
About V4O5F7
V4O5F7 is a complex vanadium-based oxyfluoride that exists as a thermodynamically stable phase on the convex hull. Its electronic character is defined as semiconducting, making it an intriguing candidate for research into functional inorganic materials where precise electronic control is required.
With a significant number of reported structures across various databases, this compound has garnered substantial interest in the scientific community. Its unique combination of vanadium, oxygen, and fluorine provides a versatile structural framework for investigating coordination chemistry and solid-state electronic behavior.
Key Properties
Cross-validated computational properties for V4O5F7, 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 V4O5F7. 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 V4O5F7, 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 | 0.21 | 0.0000 | -7.418 | 3.55 |
| P1 (No. 1) | triclinic | 0.00 | 0.0000 | -2.798 | — |
| P1 (No. 1) | triclinic | 0.26 | 0.0076 | -7.410 | 3.54 |
| P1 (No. 1) | triclinic | 0.30 | 0.0110 | -7.407 | 3.56 |
| P1 (No. 1) | triclinic | 1.46 | 0.0111 | -7.406 | 3.19 |
| P1 (No. 1) | triclinic | 1.55 | 0.0152 | -7.402 | 3.28 |
| C2 (No. 5) | monoclinic | 0.00 | 0.0163 | -2.782 | — |
| P1 (No. 1) | triclinic | 1.42 | 0.0171 | -7.400 | 3.52 |
| C2 (No. 5) | monoclinic | 0.56 | 0.0193 | -7.398 | 3.34 |
| P1 (No. 1) | triclinic | 0.00 | 0.0199 | -2.778 | — |
| P1 (No. 1) | triclinic | 1.56 | 0.0206 | -7.397 | 3.54 |
| P1 (No. 1) | triclinic | 1.54 | 0.0224 | -7.395 | 3.28 |
Applications
Where V4O5F7 is used.
Frequently Asked Questions
Common questions about V4O5F7, answered from cross-validated data.
What is V4O5F7?
V4O5F7 is a stable semiconducting oxyfluoride compound composed of vanadium, oxygen, and fluorine.
What is V4O5F7 used for?
What is the band gap of V4O5F7?
Is V4O5F7 a metal, semiconductor, or insulator?
Is V4O5F7 thermodynamically stable?
What is the crystal structure of V4O5F7?
What is the density of V4O5F7?
How many polymorphs of V4O5F7 are known?
What elements does V4O5F7 contain?
Where does the data for V4O5F7 come from?
How It Compares
As a distinct oxyfluoride, V4O5F7 serves as a representative example of the structural diversity found in vanadium-based anionic frameworks. It occupies a stable position within the chemical landscape, providing a robust baseline for studying how the interplay of fluorine and oxygen anions influences the semiconducting properties of transition metal compounds.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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