KNbO3
Potassium niobate · KNO
Potassium niobate is a crystalline inorganic compound known for its significant ferroelectric and nonlinear optical properties. It is primarily utilized in advanced laser technology and optical communications due to its ability to manipulate light frequencies.
Overview
Key Properties
Cross-validated computational properties for Potassium niobate, aggregated across 6 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.
1.41–2.29 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)
4 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
14
6 databases, 5 space groups
Validation
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of KNbO3. 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.
1.00 / 1.00
Trust tier: high
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
3
jarvis, materials_project, nomad
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
Reported Structures
Lowest-energy structures reported for KNbO3, 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. |
|---|---|---|---|---|---|
| R3m (No. 160) | trigonal | 2.29 | 0.0000 | -8.067 | 4.50 |
| Amm2 (No. 38) | orthorhombic | 2.06 | 0.0004 | -8.067 | 4.50 |
| P4mm (No. 99) | tetragonal | 1.48 | 0.0012 | -8.066 | 4.52 |
| Pm-3m (No. 221) | cubic | 1.41 | 0.0077 | -8.060 | 4.57 |
| R3m (No. 160) | — | — | — | — | — |
| No. 0 | unknown | — | — | — | 4.60 |
| Amm2 (No. 38) | — | — | — | — | — |
| R3m (No. 160) | Trigonal | — | — | — | 4.37 |
| R3m (No. 160) | Trigonal | — | — | — | 4.46 |
| R3m (No. 160) | Trigonal | — | — | — | 4.57 |
| Pm-3m (No. 221) | — | — | — | — | — |
| P4mm (No. 99) | — | — | — | — | — |
Synthesis
Synthesis Routes
Literature-extracted synthesis procedures targeting KNbO3.
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Sol-Gel
Procedure available · ceder_solid_state
Uses
Applications
Where Potassium niobate is used.
Nonlinear opticsLaser frequency doublingOptical modulatorsPiezoelectric sensors
Reference
Frequently Asked Questions
Common questions about Potassium niobate, answered from cross-validated data.
What is KNbO3?
Potassium niobate is a crystalline inorganic compound known for its significant ferroelectric and nonlinear optical properties. It is primarily utilized in advanced laser technology and optical communications due to its ability to manipulate light frequencies.
More questions
What is KNbO3 used for?
Potassium niobate (KNbO3) is used in nonlinear optics, laser frequency doubling, optical modulators, and piezoelectric sensors.
What is the band gap of KNbO3?
Potassium niobate (KNbO3) has a DFT-computed band gap of 1.41–2.29 eV across 14 reported structures.
Is KNbO3 a metal, semiconductor, or insulator?
With a band gap up to 2.29 eV it is a semiconductor.
Is KNbO3 thermodynamically stable?
Yes — Potassium niobate (KNbO3) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of KNbO3?
The lowest-energy reported polymorph of Potassium niobate (KNbO3) is trigonal symmetry, space group R3m (No. 160).
What is the density of KNbO3?
The computed density of the ground-state structure of Potassium niobate (KNbO3) is 4.50 g/cm³.
How many polymorphs of KNbO3 are known?
14 structures of KNbO3 are reported across 6 databases, spanning 5 distinct space groups.
How is KNbO3 synthesized?
Literature-reported routes for KNbO3 include sol-gel (4 procedures documented).
What elements does KNbO3 contain?
Potassium niobate (KNbO3) contains K, Nb, and O (3 elements).
Where does the data for KNbO3 come from?
KNbO3 data is cross-referenced from materials_project, jarvis, cod, mpaloe, omat24, nomad.
Explore
Related Compounds
Other Perovskite Oxides in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- mpaloe — Data from mpaloe.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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