NaYF4
Sodium yttrium fluoride · NYF
NaYF4 is a stable, insulating fluoride crystal primarily used as a host material for luminescent dopants in optical technologies.
About Sodium yttrium fluoride
NaYF4 is a thermodynamically stable inorganic fluoride that functions as a wide-band-gap insulator. Its structural reliability and chemical robustness make it a foundational material in materials science, particularly for applications requiring high optical transparency and stability.
Due to its ability to host various dopants, this compound is extensively researched for its role in photonics and energy-transfer processes. It serves as a critical platform for developing materials that manipulate light at the nanoscale, benefiting from its well-defined crystalline phases.
Key Properties
Cross-validated computational properties for Sodium yttrium fluoride, aggregated across 2 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 NaYF4. 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 NaYF4, 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. |
|---|---|---|---|---|---|
| P1 (No. 1) | triclinic | 8.42 | 0.0000 | -6.559 | 4.35 |
| P4/mmm (No. 123) | tetragonal | 7.07 | 0.0000 | -3.912 | — |
| P3 (No. 143) | trigonal | 8.59 | 0.0002 | -6.559 | 4.36 |
| Pc (No. 7) | monoclinic | 7.21 | 0.0002 | -6.558 | 4.35 |
| P-6 (No. 174) | hexagonal | 7.38 | 0.0119 | -6.547 | 4.35 |
| I41/amd (No. 141) | tetragonal | 7.30 | 0.0142 | -3.897 | — |
| I41/amd (No. 141) | tetragonal | 6.93 | 0.0176 | -6.541 | 4.03 |
| P4/mmm (No. 123) | tetragonal | 6.82 | 0.0187 | -6.540 | 4.02 |
| P3 (No. 143) | trigonal | 7.34 | 0.0278 | -6.531 | 4.13 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 4.00 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 3.81 |
| I41/amd (No. 141) | tetragonal | — | — | — | 3.97 |
Synthesis Routes
Literature-extracted synthesis procedures targeting NaYF4.
Applications
Where Sodium yttrium fluoride is used.
Patent Landscape
2 patents reference NaYF4 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 10266960 | Method and precursor for large scale synthesis, growth and modification of upconverting nanocrystals derived f | — | — |
| 8088631 | Lanthanide-doped NaYF4 nanocrystals, method of preparing and uses thereof | — | — |
Frequently Asked Questions
Common questions about Sodium yttrium fluoride, answered from cross-validated data.
What is NaYF4?
NaYF4 is a stable, insulating fluoride crystal primarily used as a host material for luminescent dopants in optical technologies.
What is NaYF4 used for?
What is the band gap of NaYF4?
Is NaYF4 a metal, semiconductor, or insulator?
Is NaYF4 thermodynamically stable?
What is the crystal structure of NaYF4?
What is the density of NaYF4?
How many polymorphs of NaYF4 are known?
How is NaYF4 synthesized?
What elements does NaYF4 contain?
Where does the data for NaYF4 come from?
How It Compares
As a highly stable fluoride, NaYF4 stands as a premier host matrix within the broader class of inorganic fluoride materials, often serving as the benchmark for efficiency in luminescence applications compared to other rare-earth-doped fluoride systems.
Data sources & attribution
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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