KVOF4
This compound is an inorganic fluoride containing potassium and vanadium. It is primarily studied for its structural properties and potential utility in materials science research.
FKOV
Overview
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.
3.67 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
3 databases, 1 space group
Crystallography
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 | — | — | — | 2.71 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.90 |
| P21/c (No. 14) | Monoclinic | — | — | — | 2.76 |
| P21/c (No. 14) | — | — | — | — | — |
| P21/c (No. 14) | — | — | — | — | — |
Uses
Applications
Where KVOF4 is used.
Materials science researchSolid state chemistry studies
Reference
Frequently Asked Questions
Common questions about KVOF4, answered from cross-validated data.
What is KVOF4?
This compound is an inorganic fluoride containing potassium and vanadium. It is primarily studied for its structural properties and potential utility in materials science research.
More questions
What is KVOF4 used for?
KVOF4 is used in materials science research and solid state chemistry studies.
What is the band gap of KVOF4?
KVOF4 has a DFT-computed band gap of 3.67 eV across 6 reported structures.
Is KVOF4 a metal, semiconductor, or insulator?
With a wide band gap up to 3.67 eV it is an insulator / wide-band-gap material.
Is KVOF4 thermodynamically stable?
Yes — KVOF4 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of KVOF4?
The lowest-energy reported polymorph of KVOF4 is monoclinic symmetry, space group P21/c (No. 14).
What is the density of KVOF4?
The computed density of the ground-state structure of KVOF4 is 2.71 g/cm³.
How many polymorphs of KVOF4 are known?
6 structures of KVOF4 are reported across 3 databases, spanning 1 distinct space group.
What elements does KVOF4 contain?
KVOF4 contains F, K, O, and V (4 elements).
Where does the data for KVOF4 come from?
KVOF4 data is cross-referenced from materials_project, mpaloe, jarvis.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
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