SnBrF
SnBrF is a metastable semiconducting compound containing tin, bromine, and fluorine that is primarily studied for its structural diversity.
About SnBrF
SnBrF is a complex inorganic compound composed of tin, bromine, and fluorine. As a semiconducting material, it occupies a specialized niche in solid-state chemistry where electronic transport properties are dictated by its unique halide-fluoride coordination environment.
Because it is classified as a metastable phase, SnBrF represents a challenging target for synthesis and structural characterization. Its existence across multiple reported structures suggests a rich landscape of potential polymorphs that are of significant interest for fundamental materials research.
Key Properties
Cross-validated computational properties for SnBrF, 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 SnBrF. 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 SnBrF, 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. |
|---|---|---|---|---|---|
| — | — | 2.90 | 0.0000 | -1.801 | — |
| P4/nmm (No. 129) | tetragonal | 2.28 | 0.0000 | -1.628 | — |
| — | — | 2.69 | 0.0202 | -1.781 | — |
| — | — | 2.24 | 0.0342 | -1.767 | — |
| P4/nmm (No. 129) | tetragonal | 1.99 | 0.2313 | -4.162 | 5.43 |
| P-6m2 (No. 187) | hexagonal | 0.00 | 0.6443 | -0.983 | — |
| P21/m (No. 11) | monoclinic | — | — | — | 4.19 |
| P21/m (No. 11) | monoclinic | — | — | — | 3.38 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 3.96 |
| Pmmn (No. 59) | orthorhombic | — | — | — | 6.08 |
| Cmme (No. 67) | orthorhombic | — | — | — | 6.52 |
| P4/nmm (No. 129) | tetragonal | — | — | — | 4.65 |
Applications
Where SnBrF is used.
Frequently Asked Questions
Common questions about SnBrF, answered from cross-validated data.
What is SnBrF?
SnBrF is a metastable semiconducting compound containing tin, bromine, and fluorine that is primarily studied for its structural diversity.
What is SnBrF used for?
What is the band gap of SnBrF?
Is SnBrF a metal, semiconductor, or insulator?
Is SnBrF thermodynamically stable?
What is the crystal structure of SnBrF?
How many polymorphs of SnBrF are known?
What elements does SnBrF contain?
Where does the data for SnBrF come from?
How It Compares
As a unique ternary halide-fluoride, SnBrF serves as a representative example of metastable semiconducting materials that do not fall into traditional, well-defined structural classes. Its behavior highlights the complexity of balancing multiple electronegative anions with a tin cation, providing a distinct case study for researchers investigating non-equilibrium phase 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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