KVOF3
KVOF3 is a semiconducting potassium vanadium oxyfluoride compound that is theoretically predicted to be stable enough for laboratory synthesis.
About KVOF3
KVOF3 is a complex inorganic compound composed of potassium, vanadium, oxygen, and fluorine. As a semiconducting material, it occupies a unique position in solid-state chemistry, bridging the properties of oxides and fluorides to offer distinct electronic characteristics.
Due to its near-hull thermodynamic stability, this compound is considered a promising target for experimental synthesis. Its structural diversity, evidenced by multiple reported configurations across databases, highlights its potential for further investigation in specialized chemical applications.
Key Properties
Cross-validated computational properties for KVOF3, 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.
Reported Structures
Lowest-energy structures reported for KVOF3, 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. |
|---|---|---|---|---|---|
| C2/m (No. 12) | monoclinic | 0.02 | 0.0029 | -6.463 | 2.85 |
| Pnma (No. 62) | orthorhombic | 2.79 | 0.0036 | -6.462 | 2.85 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.85 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.06 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.90 |
| C2/m (No. 12) | — | — | — | — | — |
Applications
Where KVOF3 is used.
Frequently Asked Questions
Common questions about KVOF3, answered from cross-validated data.
What is KVOF3?
KVOF3 is a semiconducting potassium vanadium oxyfluoride compound that is theoretically predicted to be stable enough for laboratory synthesis.
What is KVOF3 used for?
What is the band gap of KVOF3?
Is KVOF3 a metal, semiconductor, or insulator?
Is KVOF3 thermodynamically stable?
What is the crystal structure of KVOF3?
What is the density of KVOF3?
How many polymorphs of KVOF3 are known?
What elements does KVOF3 contain?
Where does the data for KVOF3 come from?
How It Compares
As a member of the oxyfluoride family, KVOF3 represents a specialized class of materials where the interplay between oxygen and fluorine anions dictates the electronic and structural landscape. Without direct siblings in this specific dataset, it stands as a representative example of how mixed-anion systems can be tuned to achieve semiconducting behavior.
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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