LuF3
Lutetium trifluoride · Lutetium(III) fluoride
Lutetium trifluoride is a stable, insulating fluoride compound used primarily in optical and laser technologies.
About Lutetium trifluoride
Lutetium trifluoride is a highly stable inorganic compound that functions as a wide-gap insulator. Its robust thermodynamic profile makes it a reliable candidate for high-performance applications where chemical inertness and electronic insulation are required.
Because of its structural integrity and optical properties, this material is frequently utilized in the development of sophisticated optical components. It serves as a critical building block in technologies that demand precise control over light transmission and electronic isolation.
Key Properties
Cross-validated computational properties for Lutetium trifluoride, 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 LuF3. 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 LuF3, 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. |
|---|---|---|---|---|---|
| P-3c1 (No. 165) | trigonal | 9.05 | 0.0000 | -7.020 | 9.13 |
| — | — | 7.63 | 0.0000 | -4.464 | — |
| P-3m1 (No. 164) | trigonal | 8.42 | 0.0027 | -7.017 | 7.26 |
| — | — | 8.36 | 0.0289 | -4.435 | — |
| — | — | 7.73 | 0.0917 | -4.372 | — |
| — | — | 7.85 | 0.0931 | -4.371 | — |
| — | — | 7.84 | 0.0997 | -4.364 | — |
| — | — | 8.19 | 0.1178 | -4.346 | — |
| Fm-3m (No. 225) | cubic | 6.22 | 0.3936 | -6.626 | 9.37 |
| — | — | 5.99 | 0.4177 | -4.046 | — |
| — | — | 6.54 | 0.4239 | -4.040 | — |
| — | — | 6.76 | 0.4802 | -3.984 | — |
Applications
Where Lutetium trifluoride is used.
Frequently Asked Questions
Common questions about Lutetium trifluoride, answered from cross-validated data.
What is LuF3?
Lutetium trifluoride is a stable, insulating fluoride compound used primarily in optical and laser technologies.
What is LuF3 used for?
What is the band gap of LuF3?
Is LuF3 a metal, semiconductor, or insulator?
Is LuF3 thermodynamically stable?
What is the crystal structure of LuF3?
What is the density of LuF3?
How many polymorphs of LuF3 are known?
What elements does LuF3 contain?
Where does the data for LuF3 come from?
How It Compares
As a stable fluoride, this compound represents a key member of the rare-earth trifluoride family, serving as a benchmark for structural reliability and insulating performance within its chemical class.
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)
- 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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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