SbCl4F
SbCl4F is a semiconducting antimony-based halide compound that exists in a near-hull state, making it a promising candidate for experimental synthesis.
About SbCl4F
SbCl4F is a complex halide compound featuring antimony as the central cation. As a semiconducting material, it occupies a unique position in solid-state chemistry, offering distinct electronic properties that distinguish it from more common binary halides.
Its status as a near-hull phase suggests it is a viable candidate for experimental synthesis and characterization. With multiple reported structural variations, this compound serves as an intriguing subject for investigating how halogen coordination influences the stability of antimony-based frameworks.
Key Properties
Cross-validated computational properties for SbCl4F, 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 SbCl4F. 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 SbCl4F, 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. |
|---|---|---|---|---|---|
| — | — | 1.28 | 0.0000 | -1.291 | — |
| I-4 (No. 82) | tetragonal | 1.22 | 0.0000 | -0.967 | — |
| I-4 (No. 82) | tetragonal | 1.38 | 0.3921 | -3.300 | 2.75 |
| I-4 (No. 82) | tetragonal | — | — | — | 2.50 |
| I-4 (No. 82) | tetragonal | — | — | — | 2.63 |
| I-4 (No. 82) | tetragonal | — | — | — | 2.57 |
Applications
Where SbCl4F is used.
Frequently Asked Questions
Common questions about SbCl4F, answered from cross-validated data.
What is SbCl4F?
SbCl4F is a semiconducting antimony-based halide compound that exists in a near-hull state, making it a promising candidate for experimental synthesis.
What is SbCl4F used for?
What is the band gap of SbCl4F?
Is SbCl4F a metal, semiconductor, or insulator?
Is SbCl4F thermodynamically stable?
What is the crystal structure of SbCl4F?
How many polymorphs of SbCl4F are known?
What elements does SbCl4F contain?
Where does the data for SbCl4F come from?
How It Compares
As a unique antimony-based halide, SbCl4F represents a specialized structural motif within the broader landscape of halogenated compounds. Unlike simpler binary antimony halides, this compound incorporates mixed-anion coordination, which provides a flexible platform for exploring how chemical complexity impacts semiconducting behavior and lattice stability.
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.
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