K2NbO3F
K2NbO3F is a semiconducting oxyfluoride material being studied as a potential lead-free piezoelectric candidate for sustainable electronics.
About K2NbO3F
K2NbO3F is a semiconducting oxyfluoride compound categorized within the lead-free piezoelectric material class. Its structural composition, involving potassium, niobium, oxygen, and fluorine, positions it as a subject of interest for researchers seeking environmentally benign alternatives to conventional lead-based ceramics.
As a near-hull material, it demonstrates thermodynamic stability that suggests it is likely synthesizable for experimental investigation. The presence of multiple reported structures across databases highlights its evolving role in materials science as a candidate for functional electronic components.
Key Properties
Cross-validated computational properties for K2NbO3F, 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 K2NbO3F, 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. |
|---|---|---|---|---|---|
| I4mm (No. 107) | tetragonal | 1.26 | 0.0033 | -7.038 | 3.52 |
| I4mm (No. 107) | Tetragonal | — | — | — | 3.52 |
| I4mm (No. 107) | Tetragonal | — | — | — | 3.65 |
| I4mm (No. 107) | Tetragonal | — | — | — | 3.59 |
| I4mm (No. 107) | — | — | — | — | — |
Applications
Where K2NbO3F is used.
Frequently Asked Questions
Common questions about K2NbO3F, answered from cross-validated data.
What is K2NbO3F?
K2NbO3F is a semiconducting oxyfluoride material being studied as a potential lead-free piezoelectric candidate for sustainable electronics.
What is K2NbO3F used for?
What is the band gap of K2NbO3F?
Is K2NbO3F a metal, semiconductor, or insulator?
Is K2NbO3F thermodynamically stable?
What is the crystal structure of K2NbO3F?
What is the density of K2NbO3F?
How many polymorphs of K2NbO3F are known?
What elements does K2NbO3F contain?
Where does the data for K2NbO3F come from?
How It Compares
Within the lead-free piezoelectrics class.
Within the diverse landscape of lead-free piezoelectrics, K2NbO3F offers a distinct chemical profile compared to well-established perovskite-structured siblings like KNbO3 and NaTaO3. While many of its class members rely on traditional oxide frameworks, the incorporation of fluorine into the lattice provides a unique structural variation that differentiates its electronic and physical behavior from standard titanates like BaTiO3.
Related Compounds
Other Lead-Free Piezoelectrics in the database.
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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