SmF3
Samarium(III) fluoride · Samarium trifluoride
Samarium(III) fluoride is a chemical compound composed of samarium and fluorine. It is primarily utilized as a specialized material in optical and electronic applications due to its unique physical properties.
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Overview
Key Properties
Cross-validated computational properties for Samarium(III) fluoride, aggregated across 4 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.
5.44–7.73 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
8
4 databases, 5 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 7.73 | 0.0000 | -14.246 | 6.74 |
| P63/mcm (No. 193) | hexagonal | 5.44 | 0.2089 | -14.037 | 6.90 |
| P63/mcm (No. 193) | — | — | — | — | — |
| R-3m (No. 166) | Trigonal | — | — | — | 6.00 |
| R-3m (No. 166) | Trigonal | — | — | — | 5.90 |
| Pnma (No. 62) | — | — | — | — | — |
| C2/m (No. 12) | Monoclinic | — | — | — | 5.85 |
| P6322 (No. 182) | hexagonal | — | — | — | 1.14 |
Uses
Applications
Where Samarium(III) fluoride is used.
Optical coatingsFiber opticsLaser materialsDopant for glass and crystals
Reference
Frequently Asked Questions
Common questions about Samarium(III) fluoride, answered from cross-validated data.
What is SmF3?
Samarium(III) fluoride is a chemical compound composed of samarium and fluorine. It is primarily utilized as a specialized material in optical and electronic applications due to its unique physical properties.
More questions
What is SmF3 used for?
Samarium(III) fluoride (SmF3) is used in optical coatings, fiber optics, laser materials, and dopant for glass and crystals.
What is the band gap of SmF3?
Samarium(III) fluoride (SmF3) has a DFT-computed band gap of 5.44–7.73 eV across 8 reported structures.
Is SmF3 a metal, semiconductor, or insulator?
With a wide band gap up to 7.73 eV it is an insulator / wide-band-gap material.
Is SmF3 thermodynamically stable?
Yes — Samarium(III) fluoride (SmF3) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of SmF3?
The lowest-energy reported polymorph of Samarium(III) fluoride (SmF3) is orthorhombic symmetry, space group Pnma (No. 62).
What is the density of SmF3?
The computed density of the ground-state structure of Samarium(III) fluoride (SmF3) is 6.74 g/cm³.
How many polymorphs of SmF3 are known?
8 structures of SmF3 are reported across 4 databases, spanning 5 distinct space groups.
What elements does SmF3 contain?
Samarium(III) fluoride (SmF3) contains F and Sm (2 elements).
Where does the data for SmF3 come from?
SmF3 data is cross-referenced from materials_project, jarvis, mpaloe, cod.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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