SnClF
SnClF is a stable, wide-band-gap insulating material composed of tin, chlorine, and fluorine.
About SnClF
SnClF is a distinct inorganic compound characterized by its insulating electronic nature and high thermodynamic stability. As a material residing on the convex hull, it exhibits a robust structural integrity that makes it a subject of interest for fundamental solid-state research.
With multiple reported structures across various databases, this compound represents a well-documented entry in its chemical family. Its wide-gap electronic profile suggests potential utility in specialized dielectric or optical applications where insulating behavior is a primary requirement.
Key Properties
Cross-validated computational properties for SnClF, 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 SnClF. 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 SnClF, 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. |
|---|---|---|---|---|---|
| — | — | 3.35 | 0.0000 | -1.934 | — |
| P4/nmm (No. 129) | tetragonal | 2.77 | 0.0000 | -1.771 | — |
| P4/nmm (No. 129) | tetragonal | 2.92 | 0.0076 | -1.763 | — |
| Pnma (No. 62) | orthorhombic | 3.31 | 0.0094 | -1.762 | — |
| — | — | 2.82 | 0.0282 | -1.906 | — |
| Pnma (No. 62) | orthorhombic | 3.44 | 0.1887 | -4.390 | 4.15 |
| P4/nmm (No. 129) | tetragonal | 2.55 | 0.2290 | -4.350 | 4.75 |
| P-6m2 (No. 187) | hexagonal | 0.12 | 0.5755 | -1.195 | — |
| P4mm (No. 99) | tetragonal | 1.48 | 1.0366 | -0.734 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 4.33 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.22 |
| P2/c (No. 13) | monoclinic | — | — | — | 3.24 |
Applications
Where SnClF is used.
Frequently Asked Questions
Common questions about SnClF, answered from cross-validated data.
What is SnClF?
SnClF is a stable, wide-band-gap insulating material composed of tin, chlorine, and fluorine.
What is SnClF used for?
What is the band gap of SnClF?
Is SnClF a metal, semiconductor, or insulator?
Is SnClF thermodynamically stable?
What is the crystal structure of SnClF?
How many polymorphs of SnClF are known?
What elements does SnClF contain?
Where does the data for SnClF come from?
How It Compares
As a thermodynamically stable phase, SnClF serves as a foundational example of halide-based tin compounds. While it occupies a unique space in the current chemical landscape, it provides a critical benchmark for understanding the structural diversity and stability trends of complex tin-halogen 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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