CsF3Sn
CsF3Sn is a thermodynamically stable, wide-band-gap inorganic halide perovskite used primarily in fundamental materials research.
About CsF3Sn
CsF3Sn is a structurally distinct member of the halide perovskite family, characterized by its wide-band-gap insulating electronic profile. Its position on the thermodynamic convex hull highlights its inherent stability, making it a subject of interest for fundamental studies in perovskite structural chemistry. The compound is recognized for its structural versatility, with multiple reported configurations across crystallographic databases. This stability and structural diversity provide a platform for investigating the limits of perovskite-based material design.
Key Properties
Cross-validated computational properties for CsF3Sn, aggregated across 4 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 CsF3Sn. 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 CsF3Sn, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 3.79 | 0.0000 | -4.911 | 4.24 |
| Pnma (No. 62) | orthorhombic | 4.17 | 0.0034 | -14.522 | 4.70 |
| R3c (No. 161) | trigonal | 3.83 | 0.0136 | -4.897 | 4.50 |
| P1 (No. 1) | triclinic | 3.10 | 0.0265 | -4.885 | 4.35 |
| No. 0 | unknown | — | — | — | 1.13 |
| — | — | — | — | — | — |
| — | — | — | — | — | 2.99 |
Applications
Where CsF3Sn is used.
Frequently Asked Questions
Common questions about CsF3Sn, answered from cross-validated data.
What is CsF3Sn?
CsF3Sn is a thermodynamically stable, wide-band-gap inorganic halide perovskite used primarily in fundamental materials research.
What is CsF3Sn used for?
What is the band gap of CsF3Sn?
Is CsF3Sn a metal, semiconductor, or insulator?
Is CsF3Sn thermodynamically stable?
What is the crystal structure of CsF3Sn?
What is the density of CsF3Sn?
How many polymorphs of CsF3Sn are known?
What elements does CsF3Sn contain?
Where does the data for CsF3Sn come from?
How It Compares
Within the halide perovskite photovoltaics class.
Unlike the highly conductive and widely utilized CsPbBr3 or CsSnI3, which are staples in photovoltaic applications, CsF3Sn functions as a wide-gap insulator. While its siblings are often optimized for charge transport, CsF3Sn occupies a unique niche where its insulating nature and structural stability distinguish it from the more common light-harvesting members of the halide perovskite class.
Related Compounds
Other Halide Perovskite Photovoltaics in the database.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- alexandria — Data from alexandria.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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