KVOF4
KVOF4 is a thermodynamically stable, insulating oxyfluoride compound composed of potassium, vanadium, oxygen, and fluorine.
About KVOF4
KVOF4 is a complex inorganic compound characterized by its insulating electronic nature and wide band gap. As a thermodynamically stable phase residing on the convex hull, it represents a robust crystalline arrangement that maintains structural integrity under standard conditions.
Its unique composition of potassium, vanadium, oxygen, and fluorine makes it an intriguing subject for fundamental research into oxyfluoride materials. The material has garnered significant interest in structural databases, reflecting its potential importance in advanced solid-state chemistry and materials engineering.
Key Properties
Cross-validated computational properties for KVOF4, 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 KVOF4. 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 KVOF4, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 3.67 | 0.0000 | -6.195 | 2.71 |
| P21/c (No. 14) | monoclinic | 3.12 | 0.0000 | -2.963 | — |
| P21/c (No. 14) | monoclinic | 3.12 | 0.0132 | -2.950 | — |
| — | — | 3.66 | 0.0768 | -2.835 | — |
| P21/c (No. 14) | monoclinic | — | — | — | 2.90 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.71 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.76 |
| P21/c (No. 14) | monoclinic | — | — | — | 2.94 |
Applications
Where KVOF4 is used.
Frequently Asked Questions
Common questions about KVOF4, answered from cross-validated data.
What is KVOF4?
KVOF4 is a thermodynamically stable, insulating oxyfluoride compound composed of potassium, vanadium, oxygen, and fluorine.
What is KVOF4 used for?
What is the band gap of KVOF4?
Is KVOF4 a metal, semiconductor, or insulator?
Is KVOF4 thermodynamically stable?
What is the crystal structure of KVOF4?
What is the density of KVOF4?
How many polymorphs of KVOF4 are known?
What elements does KVOF4 contain?
Where does the data for KVOF4 come from?
How It Compares
As a distinct oxyfluoride, KVOF4 occupies a specialized niche in inorganic chemistry. While it shares structural complexity with other mixed-anion systems, its specific thermodynamic stability and insulating character distinguish it as a uniquely stable candidate for further exploration in electronic and optical applications.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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