SnBrCl
SnBrCl is a metastable semiconducting compound consisting of tin, bromine, and chlorine atoms.
About SnBrCl
SnBrCl is a complex inorganic compound composed of tin, bromine, and chlorine. As a semiconducting material, it exhibits electronic properties that make it a subject of interest for researchers investigating tunable optoelectronic systems and specialized halide-based frameworks.
This material is characterized by its metastable nature, which suggests a delicate balance in its structural configuration. With multiple reported structures across databases, it represents a versatile candidate for studies focused on phase stability and structural polymorphism in mixed-halide tin systems.
Key Properties
Cross-validated computational properties for SnBrCl, 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 SnBrCl. 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 SnBrCl, 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. |
|---|---|---|---|---|---|
| — | — | 2.79 | 0.0000 | -1.154 | — |
| P4/nmm (No. 129) | tetragonal | 1.35 | 0.1132 | -0.840 | — |
| P4/nmm (No. 129) | tetragonal | 1.16 | 0.2704 | -3.516 | 3.68 |
| Pc (No. 7) | monoclinic | — | — | — | 3.26 |
| Pc (No. 7) | monoclinic | — | — | — | 6.05 |
| Pc (No. 7) | monoclinic | — | — | — | 4.03 |
Applications
Where SnBrCl is used.
Frequently Asked Questions
Common questions about SnBrCl, answered from cross-validated data.
What is SnBrCl?
SnBrCl is a metastable semiconducting compound consisting of tin, bromine, and chlorine atoms.
What is SnBrCl used for?
What is the band gap of SnBrCl?
Is SnBrCl a metal, semiconductor, or insulator?
Is SnBrCl thermodynamically stable?
What is the crystal structure of SnBrCl?
How many polymorphs of SnBrCl are known?
What elements does SnBrCl contain?
Where does the data for SnBrCl come from?
How It Compares
As a unique mixed-halide tin compound, SnBrCl serves as a distinct representative of halide-based materials. It occupies a specialized niche in materials research, providing a baseline for understanding how the integration of different halogen atoms influences the electronic and structural behavior of tin-based semiconductors.
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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