LaF3
Lanthanum trifluoride · Lanthanum fluoride
Lanthanum trifluoride is a stable, wide-gap insulating compound used primarily in high-performance optical and electronic technologies.
About Lanthanum trifluoride
Lanthanum trifluoride is a robust, thermodynamically stable inorganic compound characterized by its insulating electronic nature. Its structural integrity and chemical resilience make it a foundational material in advanced optical and electronic applications.
Due to its wide-gap electronic profile, this material is highly valued for its transparency across a broad spectral range. It serves as a key component in specialized glass formulations and as a precursor for various fluoride-based solid-state technologies.
Key Properties
Cross-validated computational properties for Lanthanum trifluoride, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of LaF3. 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 LaF3, 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 | 6.25 | 0.0000 | -4.423 | — |
| P-3c1 (No. 165) | trigonal | 6.02 | 0.0000 | -7.160 | 5.98 |
| — | — | 0.00 | 0.0000 | -4.479 | — |
| P63cm (No. 185) | hexagonal | 6.02 | 0.0009 | -7.159 | 5.99 |
| — | — | 6.40 | 0.0151 | -4.464 | — |
| P63/mmc (No. 194) | hexagonal | 5.74 | 0.0188 | -7.141 | 5.95 |
| — | — | 6.28 | 0.0334 | -4.446 | — |
| — | — | 6.60 | 0.0360 | -4.443 | — |
| — | — | 6.37 | 0.0385 | -4.441 | — |
| P63/mmc (No. 194) | hexagonal | 7.04 | 0.0437 | -4.379 | — |
| — | — | 6.81 | 0.0446 | -4.435 | — |
| — | — | 6.81 | 0.0447 | -4.435 | — |
Applications
Where Lanthanum trifluoride is used.
Patent Landscape
1 patent reference LaF3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 10618819 | Para-aminobenzoic acid sensitized terbium doped LaF3 nanoparticles for detection of explosive nitro compounds | — | — |
Frequently Asked Questions
Common questions about Lanthanum trifluoride, answered from cross-validated data.
What is LaF3?
Lanthanum trifluoride is a stable, wide-gap insulating compound used primarily in high-performance optical and electronic technologies.
What is LaF3 used for?
What is the band gap of LaF3?
Is LaF3 a metal, semiconductor, or insulator?
Is LaF3 thermodynamically stable?
What is the crystal structure of LaF3?
How many polymorphs of LaF3 are known?
What elements does LaF3 contain?
Where does the data for LaF3 come from?
How It Compares
As a prominent fluoride compound, Lanthanum trifluoride stands out for its exceptional structural stability and well-documented polymorphic behavior, serving as a benchmark material for investigating lanthanide-based ionic conductors and optical hosts.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
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