VOF2
VOF2 is a stable, semiconducting vanadium oxyfluoride used in materials research.
About VOF2
VOF2 is a distinct vanadium oxyfluoride characterized by its semiconducting electronic nature. As a thermodynamically stable compound residing on the convex hull, it represents a robust phase that maintains structural integrity under standard conditions.
This material is of significant interest to researchers investigating the intersection of transition metal oxides and fluorides. Its stability and electronic properties make it a subject of ongoing study for applications requiring reliable semiconducting performance in complex chemical environments.
Key Properties
Cross-validated computational properties for VOF2, 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 VOF2. 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 VOF2, 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. |
|---|---|---|---|---|---|
| — | — | 1.42 | 0.0005 | -2.814 | — |
| P1 (No. 1) | triclinic | 1.73 | 0.0007 | -7.323 | 3.55 |
| P1 (No. 1) | triclinic | 1.72 | 0.0011 | -7.323 | 3.54 |
| P1 (No. 1) | triclinic | 1.78 | 0.0019 | -7.322 | 3.55 |
| P31 (No. 144) | trigonal | 1.52 | 0.0020 | -7.322 | 3.59 |
| Cc (No. 9) | monoclinic | 0.72 | 0.0051 | -7.319 | 3.57 |
| P1 (No. 1) | triclinic | 1.71 | 0.0056 | -7.319 | 3.57 |
| C2 (No. 5) | monoclinic | 1.60 | 0.0062 | -7.318 | 3.27 |
| P1 (No. 1) | triclinic | 1.60 | 0.0069 | -7.317 | 3.54 |
| P1 (No. 1) | triclinic | 1.66 | 0.0076 | -7.317 | 3.54 |
| Cc (No. 9) | monoclinic | 1.25 | 0.0099 | -7.314 | 3.48 |
| P21/c (No. 14) | monoclinic | 0.85 | 0.0123 | -7.312 | 3.58 |
Applications
Where VOF2 is used.
Frequently Asked Questions
Common questions about VOF2, answered from cross-validated data.
What is VOF2?
VOF2 is a stable, semiconducting vanadium oxyfluoride used in materials research.
What is VOF2 used for?
What is the band gap of VOF2?
Is VOF2 a metal, semiconductor, or insulator?
Is VOF2 thermodynamically stable?
How many polymorphs of VOF2 are known?
What elements does VOF2 contain?
Where does the data for VOF2 come from?
How It Compares
As a unique member of the oxyfluoride class, VOF2 serves as a foundational example of how combining oxygen and fluorine with vanadium creates a stable, semiconducting framework. Without direct structural siblings in this specific grouping, it stands as a primary reference point for understanding the electronic behavior of vanadium-based oxyfluorides.
Data sources & attribution
- 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)
- 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)
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