SmF3
Samarium(III) fluoride · Samarium trifluoride
Samarium(III) fluoride is a stable, insulating rare-earth compound primarily utilized in optical and specialized glass manufacturing.
About Samarium(III) fluoride
Samarium(III) fluoride is a robust inorganic compound characterized by its insulating electronic nature and high thermodynamic stability. As a member of the rare-earth fluoride family, it maintains a stable crystal structure that makes it a reliable candidate for high-performance material applications.
Its properties as a wide-band-gap material allow it to function effectively in environments where electronic transparency and chemical resistance are required. The compound is frequently utilized in the synthesis of specialized optical components and as a precursor in the development of advanced fluoride-based glasses.
Key Properties
Cross-validated computational properties for Samarium(III) fluoride, 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 SmF3. 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 SmF3, 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. |
|---|---|---|---|---|---|
| — | — | 8.38 | 0.0000 | -4.422 | — |
| Pnma (No. 62) | orthorhombic | 8.04 | 0.0000 | -4.343 | — |
| Pnma (No. 62) | orthorhombic | 7.87 | 0.0000 | -7.060 | 6.74 |
| — | — | 8.28 | 0.0225 | -4.399 | — |
| — | — | 8.48 | 0.0265 | -4.396 | — |
| — | — | 8.49 | 0.0271 | -4.395 | — |
| — | — | 0.00 | 0.0598 | -4.362 | — |
| — | — | 7.33 | 0.0954 | -4.327 | — |
| — | — | 7.32 | 0.1172 | -4.305 | — |
| — | — | 7.41 | 0.1724 | -4.250 | — |
| P63/mcm (No. 193) | hexagonal | 5.60 | 0.1901 | -4.153 | — |
| — | — | 7.09 | 0.1933 | -4.229 | — |
Applications
Where Samarium(III) fluoride is used.
Frequently Asked Questions
Common questions about Samarium(III) fluoride, answered from cross-validated data.
What is SmF3?
Samarium(III) fluoride is a stable, insulating rare-earth compound primarily utilized in optical and specialized glass manufacturing.
What is SmF3 used for?
What is the band gap of SmF3?
Is SmF3 a metal, semiconductor, or insulator?
Is SmF3 thermodynamically stable?
What is the crystal structure of SmF3?
How many polymorphs of SmF3 are known?
What elements does SmF3 contain?
Where does the data for SmF3 come from?
How It Compares
As a stable rare-earth halide, SmF3 occupies a significant role in the broader class of lanthanide trifluorides. It is valued for its structural consistency and predictable insulating behavior, which allows it to serve as a foundational material for optical and electronic thin-film applications where chemical inertness is paramount.
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)
- 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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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