SbF3
Antimony trifluoride · Antimony(III) fluoride
Antimony trifluoride is a stable, insulating chemical compound widely utilized as a specialized fluorinating agent in chemical manufacturing.
About Antimony trifluoride
Antimony trifluoride is a stable inorganic compound characterized by its insulating electronic properties. It exists as a well-defined chemical entity that sits securely on the convex hull, indicating high thermodynamic stability under standard conditions.
Due to its unique chemical reactivity, this compound serves as a critical reagent in industrial and laboratory settings. It is particularly valued for its role in fluorine chemistry, where it facilitates the conversion of chlorinated compounds into fluorinated derivatives.
Key Properties
Cross-validated computational properties for Antimony 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 SbF3. 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 SbF3, 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. |
|---|---|---|---|---|---|
| Ama2 (No. 40) | orthorhombic | 4.63 | 0.0000 | -2.446 | — |
| — | — | 4.53 | 0.0000 | -2.603 | — |
| Ama2 (No. 40) | orthorhombic | 4.44 | 0.0000 | -5.153 | 4.74 |
| — | — | 4.73 | 0.0142 | -2.589 | — |
| — | — | 4.03 | 0.0168 | -2.587 | — |
| — | — | 1.65 | 0.0366 | -2.567 | — |
| — | — | 4.12 | 0.0380 | -2.565 | — |
| — | — | 4.03 | 0.0476 | -2.556 | — |
| — | — | 3.82 | 0.1460 | -2.458 | — |
| — | — | 3.73 | 0.3856 | -2.218 | — |
| — | — | 2.90 | 0.3975 | -2.206 | — |
| — | — | 3.88 | 0.4161 | -2.187 | — |
Applications
Where Antimony trifluoride is used.
Frequently Asked Questions
Common questions about Antimony trifluoride, answered from cross-validated data.
What is SbF3?
Antimony trifluoride is a stable, insulating chemical compound widely utilized as a specialized fluorinating agent in chemical manufacturing.
What is SbF3 used for?
What is the band gap of SbF3?
Is SbF3 a metal, semiconductor, or insulator?
Is SbF3 thermodynamically stable?
What is the crystal structure of SbF3?
How many polymorphs of SbF3 are known?
What elements does SbF3 contain?
Where does the data for SbF3 come from?
How It Compares
As a distinct member of the antimony-fluorine system, this compound is recognized for its structural reliability and represents a foundational material in the study of trivalent antimony halides.
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)
- 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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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