VOF
VOF is a thermodynamically stable semiconducting inorganic compound known for its diverse structural arrangements.
About VOF
VOF is a distinct inorganic compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase residing on the convex hull, it represents a robust structural configuration within its chemical system.
With a significant number of reported structures across major databases, this material is a focal point for researchers investigating vanadium-based oxyfluorides. Its stability suggests potential for integration into functional electronic or electrochemical devices where reliable material performance is required.
Key Properties
Cross-validated computational properties for VOF, 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 VOF. 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 VOF, 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. |
|---|---|---|---|---|---|
| — | — | 1.53 | 0.0000 | -2.967 | — |
| P21 (No. 4) | monoclinic | 1.36 | 0.0000 | -8.168 | 4.35 |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0000 | -2.721 | — |
| Pmn21 (No. 31) | orthorhombic | 1.13 | 0.0008 | -8.167 | 4.35 |
| Ama2 (No. 40) | orthorhombic | 1.26 | 0.0038 | -8.164 | 4.34 |
| P41212 (No. 92) | tetragonal | 0.00 | 0.0075 | -8.160 | 4.34 |
| Pmn21 (No. 31) | orthorhombic | 0.00 | 0.0080 | -2.713 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0094 | -2.712 | — |
| P21/c (No. 14) | monoclinic | 0.00 | 0.0138 | -8.154 | 4.70 |
| Cm (No. 8) | monoclinic | 0.00 | 0.0142 | -2.707 | — |
| C2 (No. 5) | monoclinic | 0.00 | 0.0143 | -2.707 | — |
| Pmn21 (No. 31) | orthorhombic | 0.00 | 0.0175 | -2.704 | — |
Applications
Where VOF is used.
Frequently Asked Questions
Common questions about VOF, answered from cross-validated data.
What is VOF?
VOF is a thermodynamically stable semiconducting inorganic compound known for its diverse structural arrangements.
What is VOF used for?
What is the band gap of VOF?
Is VOF a metal, semiconductor, or insulator?
Is VOF thermodynamically stable?
What is the crystal structure of VOF?
What is the density of VOF?
How many polymorphs of VOF are known?
What elements does VOF contain?
Where does the data for VOF come from?
How It Compares
As a unique inorganic compound, VOF serves as a foundational reference point for understanding the interplay between vanadium, oxygen, and fluorine in solid-state chemistry. Its position on the convex hull establishes it as a baseline for structural stability in this chemical family.
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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