CsSnI3
Cesium tin triiodide · CsSnI3
CsSnI3 is a lead-free, semiconducting halide perovskite used as a sustainable material for photovoltaic and optoelectronic applications.
About Cesium tin triiodide
CsSnI3 is a prominent member of the halide perovskite family, characterized by its semiconducting electronic structure. As a lead-free alternative, it has garnered significant interest for its potential to mitigate the environmental concerns associated with traditional lead-based photovoltaics.
This compound is thermodynamically stable, sitting on the convex hull, which makes it a robust candidate for material research. Its structural versatility is evidenced by the numerous reported crystal structures, positioning it as a highly studied material for next-generation optoelectronic devices.
Key Properties
Cross-validated computational properties for Cesium tin triiodide, 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 CsSnI3. 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 CsSnI3, 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. |
|---|---|---|---|---|---|
| — | — | 2.25 | 0.0000 | -1.083 | — |
| Pm-3m (No. 221) | cubic | 0.92 | 0.0000 | -0.985 | — |
| Pm-3m (No. 221) | cubic | 0.45 | 0.0000 | -3.079 | 4.23 |
| — | — | 0.71 | 0.0026 | -1.080 | — |
| — | — | 0.72 | 0.0027 | -1.080 | — |
| Pnma (No. 62) | orthorhombic | 2.06 | 0.0032 | -3.076 | 4.61 |
| — | — | 0.51 | 0.0078 | -1.075 | — |
| — | — | 0.61 | 0.0081 | -1.075 | — |
| — | — | 0.66 | 0.0092 | -1.074 | — |
| Pnma (No. 62) | orthorhombic | 0.61 | 0.0111 | -3.068 | 4.39 |
| — | — | 1.73 | 0.0113 | -1.072 | — |
| — | — | 1.73 | 0.0116 | -1.071 | — |
Applications
Where Cesium tin triiodide is used.
Patent Landscape
3 patents reference CsSnI3 or close compositional variants.
| Patent | Title | Assignee | Granted |
|---|---|---|---|
| 9196482 | Solution-based synthesis of CsSnI3 | — | — |
| 8679445 | Synthesis of CsSnI3 by temperature gradient solid-phase sintering method | — | — |
| 9334443 | Synthesis of CsSnI3 by a solution based method | — | — |
Frequently Asked Questions
Common questions about Cesium tin triiodide, answered from cross-validated data.
What is CsSnI3?
CsSnI3 is a lead-free, semiconducting halide perovskite used as a sustainable material for photovoltaic and optoelectronic applications.
What is CsSnI3 used for?
What is the band gap of CsSnI3?
Is CsSnI3 a metal, semiconductor, or insulator?
Is CsSnI3 thermodynamically stable?
What is the crystal structure of CsSnI3?
What is the density of CsSnI3?
How many polymorphs of CsSnI3 are known?
What elements does CsSnI3 contain?
Where does the data for CsSnI3 come from?
How It Compares
Within the halide perovskite photovoltaics class.
Within the landscape of halide perovskites, CsSnI3 serves as a critical lead-free counterpart to materials like CsPbBr3 and CsI3Pb. While lead-based analogs are often favored for their high performance, CsSnI3 offers a more sustainable path forward, balancing structural stability with the electronic properties required for efficient light harvesting.
Related Compounds
Other Halide Perovskite Photovoltaics in the database.
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)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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