SnBrF
This compound is a mixed-halide inorganic material containing tin, bromine, and fluorine. It is primarily studied in academic research contexts for its structural properties and potential roles in specialized chemical synthesis.
BrFSn
Overview
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.
1.99 eV
Range across DFT structures
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.
0.053 eV/atom
Best (lowest) across sources
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.
Metastable
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
9
3 databases, 5 space groups
Crystallography
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. |
|---|---|---|---|---|---|
| P4/nmm (No. 129) | tetragonal | 1.99 | 0.0533 | -4.340 | 5.43 |
| P4/nmm (No. 129) | — | — | — | — | — |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 3.96 |
| Cmme (No. 67) | Orthorhombic | — | — | — | 6.52 |
| P21/m (No. 11) | Monoclinic | — | — | — | 4.19 |
| P4/nmm (No. 129) | Tetragonal | — | — | — | 4.65 |
| Pmmn (No. 59) | Orthorhombic | — | — | — | 6.08 |
| P21/m (No. 11) | Monoclinic | — | — | — | 3.38 |
| P-6m2 (No. 187) | — | — | — | — | — |
Uses
Applications
Where SnBrF is used.
Materials science researchChemical synthesis precursor
Reference
Frequently Asked Questions
Common questions about SnBrF, answered from cross-validated data.
What is SnBrF?
This compound is a mixed-halide inorganic material containing tin, bromine, and fluorine. It is primarily studied in academic research contexts for its structural properties and potential roles in specialized chemical synthesis.
More questions
What is SnBrF used for?
SnBrF is used in materials science research and chemical synthesis precursor.
What is the band gap of SnBrF?
SnBrF has a DFT-computed band gap of 1.99 eV across 9 reported structures.
Is SnBrF a metal, semiconductor, or insulator?
With a band gap up to 1.99 eV it is a semiconductor.
Is SnBrF thermodynamically stable?
SnBrF has a lowest energy above hull of 0.053 eV/atom (metastable).
What is the crystal structure of SnBrF?
The lowest-energy reported polymorph of SnBrF is tetragonal symmetry, space group P4/nmm (No. 129).
What is the density of SnBrF?
The computed density of the ground-state structure of SnBrF is 5.43 g/cm³.
How many polymorphs of SnBrF are known?
9 structures of SnBrF are reported across 3 databases, spanning 5 distinct space groups.
What elements does SnBrF contain?
SnBrF contains Br, F, and Sn (3 elements).
Where does the data for SnBrF come from?
SnBrF data is cross-referenced from materials_project, jarvis, mpaloe.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- jarvis — Data from JARVIS (NIST). Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020).
- mpaloe — Data from mpaloe.
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