LiNbO3
Lithium niobate · LN
Lithium niobate is a stable, insulating oxide widely used in optical and electronic devices for its unique ability to manipulate light and acoustic waves.
About Lithium niobate
Lithium niobate is a thermodynamically stable oxide that serves as a cornerstone material in modern optical technology. As a wide-gap insulator, it possesses exceptional electro-optic, piezoelectric, and photorefractive characteristics that make it highly versatile for signal processing and light manipulation.
Its structural robustness is evidenced by its presence on the convex hull, ensuring long-term reliability in demanding environments. It is widely utilized in the fabrication of surface acoustic wave devices and integrated optical components, where its ability to modulate light and sound is unparalleled.
Key Properties
Cross-validated computational properties for Lithium niobate, aggregated across 5 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 LiNbO3. 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 LiNbO3, 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. |
|---|---|---|---|---|---|
| — | — | 3.46 | 0.0000 | -2.737 | — |
| R3c (No. 161) | trigonal | 3.34 | 0.0000 | -8.270 | 4.58 |
| R3c (No. 161) | trigonal | 3.32 | 0.0000 | -2.706 | — |
| R3c (No. 161) | trigonal | 3.32 | 0.0000 | -2.706 | — |
| R3c (No. 161) | trigonal | 3.32 | 0.0000 | -2.706 | — |
| R3c (No. 161) | trigonal | 3.32 | 0.0000 | -2.706 | — |
| P1 (No. 1) | triclinic | 3.02 | 0.0069 | -8.263 | 4.42 |
| P1 (No. 1) | triclinic | 2.98 | 0.0080 | -8.262 | 4.40 |
| P1 (No. 1) | triclinic | 2.96 | 0.0101 | -8.260 | 4.38 |
| P1 (No. 1) | triclinic | 3.04 | 0.0109 | -8.259 | 4.41 |
| P21/c (No. 14) | monoclinic | 3.64 | 0.0133 | -8.257 | 4.04 |
| — | — | 3.52 | 0.0133 | -2.724 | — |
Synthesis Routes
Literature-extracted synthesis procedures targeting LiNbO3.
Applications
Where Lithium niobate is used.
Patent Landscape
3 patents reference LiNbO3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 11811056 | One-pot synthesis for LiNbO3 coated spinel | — | — |
| 10202510 | Pigments based on LiSbO3 and LiNbO3 related structures | — | — |
| 4196963 | Method for eliminating Li.sub.2 O out-diffusion in LiNbO.sub.3 and LiTaO.sub.3 waveguide structures | — | — |
Frequently Asked Questions
Common questions about Lithium niobate, answered from cross-validated data.
What is LiNbO3?
Lithium niobate is a stable, insulating oxide widely used in optical and electronic devices for its unique ability to manipulate light and acoustic waves.
What is LiNbO3 used for?
What is the band gap of LiNbO3?
Is LiNbO3 a metal, semiconductor, or insulator?
Is LiNbO3 thermodynamically stable?
What is the crystal structure of LiNbO3?
What is the density of LiNbO3?
How many polymorphs of LiNbO3 are known?
How is LiNbO3 synthesized?
What elements does LiNbO3 contain?
Where does the data for LiNbO3 come from?
How It Compares
Within the lithium oxides class.
Unlike the battery-focused cathode materials in its class such as LiCoO2 and LiNiO2, which are designed for reversible ion intercalation and electrochemical energy storage, lithium niobate is primarily valued for its dielectric and optical properties. While its siblings are optimized for ionic conductivity and redox activity, lithium niobate stands apart as a specialized functional material for high-frequency electronics and laser technology.
Related Compounds
Other Lithium Oxides in the database.
Data sources & attribution
- 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)
- 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)
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