V4O7F5
V4O7F5 is a semiconducting vanadium oxyfluoride that is theoretically stable and structurally diverse.
About V4O7F5
V4O7F5 is a complex oxyfluoride compound comprising vanadium, oxygen, and fluorine. Its electronic structure classifies it as a semiconductor, positioning it as a subject of interest for advanced functional material research.
Due to its near-hull thermodynamic stability, this compound is considered a promising candidate for experimental synthesis. The significant number of reported structures suggests a rich configurational landscape that warrants further investigation into its physical properties.
Key Properties
Cross-validated computational properties for V4O7F5, 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 V4O7F5. 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 V4O7F5, 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 | 0.00 | 0.0000 | -2.641 | — |
| C2 (No. 5) | monoclinic | 0.00 | 0.0018 | -2.639 | — |
| P1 (No. 1) | triclinic | 1.13 | 0.0082 | -7.590 | 3.48 |
| P1 (No. 1) | triclinic | 0.00 | 0.0084 | -7.590 | 3.51 |
| P1 (No. 1) | triclinic | 0.00 | 0.0114 | -2.629 | — |
| P1 (No. 1) | triclinic | 0.63 | 0.0157 | -7.583 | 3.56 |
| P1 (No. 1) | triclinic | 0.68 | 0.0177 | -7.581 | 3.46 |
| P1 (No. 1) | triclinic | 1.55 | 0.0182 | -7.580 | 3.55 |
| P1 (No. 1) | triclinic | 1.43 | 0.0196 | -7.579 | 3.25 |
| C2 (No. 5) | monoclinic | 0.00 | 0.0275 | -7.571 | 3.39 |
| P1 (No. 1) | triclinic | 0.14 | 0.0290 | -2.612 | — |
| P1 (No. 1) | triclinic | 0.00 | 0.0364 | -2.604 | — |
Applications
Where V4O7F5 is used.
Frequently Asked Questions
Common questions about V4O7F5, answered from cross-validated data.
What is V4O7F5?
V4O7F5 is a semiconducting vanadium oxyfluoride that is theoretically stable and structurally diverse.
What is V4O7F5 used for?
What is the band gap of V4O7F5?
Is V4O7F5 a metal, semiconductor, or insulator?
Is V4O7F5 thermodynamically stable?
What is the crystal structure of V4O7F5?
How many polymorphs of V4O7F5 are known?
What elements does V4O7F5 contain?
Where does the data for V4O7F5 come from?
How It Compares
As a unique oxyfluoride, V4O7F5 occupies a specialized niche within inorganic chemistry. Unlike more common binary oxides, its mixed-anion framework allows for tunable electronic characteristics, providing a distinct structural profile compared to simpler vanadium-based compounds.
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)
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