SnIBr
SnIBr is a semiconducting tin-based mixed-halide compound that is considered a viable candidate for synthesis.
About SnIBr
SnIBr is a semiconducting mixed-halide compound containing tin, iodine, and bromine. Its electronic character makes it a subject of interest for researchers exploring new pathways in materials science for potential optoelectronic integration. The material is characterized by its thermodynamic proximity to the stability hull, suggesting it is a viable candidate for experimental synthesis and characterization. With multiple reported structures across various databases, it represents a notable point of study within the broader landscape of tin-halide chemistry. Its potential utility lies in the ability to tune electronic properties through halide substitution, offering a flexible platform for advanced material design.
Key Properties
Cross-validated computational properties for SnIBr, 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 SnIBr. 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 SnIBr, 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. |
|---|---|---|---|---|---|
| Pnma (No. 62) | orthorhombic | 2.33 | 0.0000 | -0.704 | — |
| — | — | 2.04 | 0.0030 | -0.842 | — |
| Pnma (No. 62) | orthorhombic | 2.36 | 0.1452 | -3.204 | 4.87 |
| P-1 (No. 2) | triclinic | — | — | — | 3.19 |
| P21/m (No. 11) | monoclinic | — | — | — | 4.04 |
| C2/m (No. 12) | monoclinic | — | — | — | 7.53 |
| C2/m (No. 12) | monoclinic | — | — | — | 4.31 |
| P21/m (No. 11) | monoclinic | — | — | — | 6.34 |
| C2/m (No. 12) | monoclinic | — | — | — | 5.34 |
Applications
Where SnIBr is used.
Frequently Asked Questions
Common questions about SnIBr, answered from cross-validated data.
What is SnIBr?
SnIBr is a semiconducting tin-based mixed-halide compound that is considered a viable candidate for synthesis.
What is SnIBr used for?
What is the band gap of SnIBr?
Is SnIBr a metal, semiconductor, or insulator?
Is SnIBr thermodynamically stable?
What is the crystal structure of SnIBr?
How many polymorphs of SnIBr are known?
What elements does SnIBr contain?
Where does the data for SnIBr come from?
How It Compares
As a mixed-halide tin compound, SnIBr occupies a unique position in the field of inorganic halides. While it does not belong to a strictly defined class in this context, it serves as a representative example of how combining different halogen species can influence the structural and electronic landscape of metal-halide materials.
Data sources & attribution
- jarvis — Data from JARVIS (jarvis.nist.gov), NIST. Cite: Choudhary et al., npj Comp. Mater. 6, 173 (2020). (LicenseRef-US-Gov-PD)
- 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)
- 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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