Rb3BiF6
Rb3BiF6 is a stable, wide-gap insulating halide perovskite used primarily as a structural model in materials science research.
About Rb3BiF6
Rb3BiF6 is a complex halide material characterized by its insulating electronic nature. As a member of the broader halide perovskite family, it represents a stable structural arrangement that has been identified across multiple computational databases, suggesting it is a viable candidate for experimental synthesis.
Its wide-gap electronic profile distinguishes it from narrow-gap semiconductors typically used in active photovoltaic layers. Instead, this compound serves as a critical structural model for understanding the stability and lattice dynamics of bismuth-based halide frameworks in high-performance material design.
Key Properties
Cross-validated computational properties for Rb3BiF6, 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 Rb3BiF6. 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 Rb3BiF6, 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. |
|---|---|---|---|---|---|
| — | — | 4.71 | 0.0021 | -2.833 | — |
| Fm-3m (No. 225) | cubic | 4.47 | 0.0066 | -2.751 | — |
| Fm-3m (No. 225) | cubic | 4.49 | 0.0190 | -4.700 | 4.20 |
| R-3m (No. 166) | trigonal | 4.54 | 0.0598 | -4.660 | 2.71 |
| P-1 (No. 2) | triclinic | 4.50 | 0.0713 | -4.648 | 2.77 |
| R-3m (No. 166) | trigonal | 4.56 | 0.0942 | -2.664 | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.77 |
| P-1 (No. 2) | triclinic | — | — | — | 2.82 |
| R-3m (No. 166) | trigonal | — | — | — | 2.77 |
| P-1 (No. 2) | triclinic | — | — | — | 2.84 |
| Fm-3m (No. 225) | cubic | — | — | — | 4.11 |
| R-3m (No. 166) | trigonal | — | — | — | 2.79 |
Applications
Where Rb3BiF6 is used.
Frequently Asked Questions
Common questions about Rb3BiF6, answered from cross-validated data.
What is Rb3BiF6?
Rb3BiF6 is a stable, wide-gap insulating halide perovskite used primarily as a structural model in materials science research.
What is Rb3BiF6 used for?
What is the band gap of Rb3BiF6?
Is Rb3BiF6 a metal, semiconductor, or insulator?
Is Rb3BiF6 thermodynamically stable?
What is the crystal structure of Rb3BiF6?
How many polymorphs of Rb3BiF6 are known?
What elements does Rb3BiF6 contain?
Where does the data for Rb3BiF6 come from?
How It Compares
Within the halide perovskite photovoltaics class.
Unlike the highly conductive and widely utilized CsPbBr3 or CsSnI3, which are optimized for light absorption in solar cells, Rb3BiF6 functions as a wide-gap insulator. While it shares the structural lineage of halide perovskites with materials like RbPbF3, its unique bismuth-based composition offers a different chemical pathway for exploring stable, non-toxic alternatives to traditional heavy-metal perovskites.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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