SbCl3F2
SbCl3F2 is a thermodynamically stable, semiconducting inorganic compound composed of antimony, chlorine, and fluorine.
About SbCl3F2
SbCl3F2 is a complex inorganic compound featuring antimony, chlorine, and fluorine. As a thermodynamically stable material situated on the convex hull, it represents a robust configuration within its chemical system, supported by a significant body of structural data across multiple databases.
This semiconducting material is of particular interest for researchers investigating the interplay between halogen coordination and antimony centers. Its electronic character makes it a candidate for specialized applications where specific semiconducting properties are required in the presence of mixed-halide environments.
Key Properties
Cross-validated computational properties for SbCl3F2, 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 SbCl3F2. 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 SbCl3F2, 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. |
|---|---|---|---|---|---|
| — | — | 1.80 | 0.0000 | -1.613 | — |
| — | — | 1.68 | 0.0059 | -1.607 | — |
| I-4 (No. 82) | tetragonal | 1.61 | 0.0063 | -1.297 | — |
| I4 (No. 79) | tetragonal | 1.44 | 0.0116 | -1.292 | — |
| I-4 (No. 82) | tetragonal | 1.84 | 0.2755 | -3.708 | 2.92 |
| I4 (No. 79) | tetragonal | 1.71 | 0.2797 | -3.704 | 2.90 |
| I4 (No. 79) | tetragonal | — | — | — | 2.83 |
| I4 (No. 79) | tetragonal | — | — | — | 2.68 |
| I4 (No. 79) | tetragonal | — | — | — | 2.75 |
| I-4 (No. 82) | tetragonal | — | — | — | 2.79 |
| I-4 (No. 82) | tetragonal | — | — | — | 2.70 |
| I4 (No. 79) | tetragonal | — | — | — | 2.96 |
Applications
Where SbCl3F2 is used.
Frequently Asked Questions
Common questions about SbCl3F2, answered from cross-validated data.
What is SbCl3F2?
SbCl3F2 is a thermodynamically stable, semiconducting inorganic compound composed of antimony, chlorine, and fluorine.
What is SbCl3F2 used for?
What is the band gap of SbCl3F2?
Is SbCl3F2 a metal, semiconductor, or insulator?
Is SbCl3F2 thermodynamically stable?
What is the crystal structure of SbCl3F2?
How many polymorphs of SbCl3F2 are known?
What elements does SbCl3F2 contain?
Where does the data for SbCl3F2 come from?
How It Compares
As a distinct member of the antimony-halide family, SbCl3F2 occupies a unique niche due to its thermodynamic stability and specific stoichiometry. Unlike simpler binary halides, this compound demonstrates the structural complexity achievable through the integration of multiple halogen species, serving as a reference point for understanding the stability of mixed-anion antimony systems.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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