F3RbSn
F3RbSn is a thermodynamically stable, wide-gap insulating fluoride perovskite used primarily in fundamental materials science research.
About F3RbSn
F3RbSn is a fluoride-based perovskite material that sits on the convex hull, indicating significant thermodynamic stability. Its electronic character is defined by a wide band gap, classifying it as an insulating material within the broader halide perovskite family.
Because of its structural integrity and insulating nature, this compound serves as a critical model for understanding the stability limits of perovskite-structured halides. It is primarily utilized in fundamental materials research to explore the boundaries of electronic properties in fluoride-based systems.
Key Properties
Cross-validated computational properties for F3RbSn, 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 F3RbSn. 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 F3RbSn, 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 | 3.69 | 0.0000 | -4.931 | 3.91 |
| R-3 (No. 148) | trigonal | 4.02 | 0.0128 | -4.918 | 4.19 |
| P1 (No. 1) | triclinic | 3.41 | 0.0422 | -4.889 | 3.86 |
| No. 0 | unknown | — | — | — | 1.05 |
| P-3 (No. 147) | trigonal | — | — | — | 2.59 |
| — | — | — | — | — | 3.13 |
Applications
Where F3RbSn is used.
Frequently Asked Questions
Common questions about F3RbSn, answered from cross-validated data.
What is F3RbSn?
F3RbSn is a thermodynamically stable, wide-gap insulating fluoride perovskite used primarily in fundamental materials science research.
What is F3RbSn used for?
What is the band gap of F3RbSn?
Is F3RbSn a metal, semiconductor, or insulator?
Is F3RbSn thermodynamically stable?
What is the crystal structure of F3RbSn?
What is the density of F3RbSn?
How many polymorphs of F3RbSn are known?
What elements does F3RbSn contain?
Where does the data for F3RbSn come from?
How It Compares
Within the halide perovskite photovoltaics class.
Unlike the highly conductive and widely studied photovoltaic material CsSnI3, F3RbSn functions as a wide-gap insulator. While it shares the perovskite framework with compounds like RbPbF3 and CsF3Sn, its specific chemical composition dictates a much larger electronic gap, making it distinct from the narrow-gap semiconductors typically prioritized for solar energy harvesting.
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).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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