Rb3SbF6
Rb3SbF6 is a wide-band-gap insulating fluoride compound that is theoretically stable enough to be synthesized for material science research.
About Rb3SbF6
Rb3SbF6 is an insulating fluoride compound characterized by a wide electronic band gap. As a salt-like material, it exhibits structural properties typical of complex fluorides, positioning it as a subject of interest for fundamental solid-state chemistry research.
Due to its near-hull thermodynamic stability, this compound is considered a viable candidate for laboratory synthesis. Its presence across multiple structural databases highlights its potential for systematic study in the development of new inorganic fluoride materials.
Key Properties
Cross-validated computational properties for Rb3SbF6, 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 Rb3SbF6. 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 Rb3SbF6, 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. |
|---|---|---|---|---|---|
| — | — | 4.65 | 0.0000 | -2.853 | — |
| Fm-3m (No. 225) | cubic | 3.98 | 0.0000 | -2.709 | — |
| Fm-3m (No. 225) | cubic | 3.79 | 0.0225 | -4.691 | 3.73 |
| C2/m (No. 12) | monoclinic | 3.67 | 0.0634 | -4.650 | 2.40 |
| P-1 (No. 2) | triclinic | 3.71 | 0.0669 | -4.647 | 2.32 |
| — | — | 3.76 | 0.0720 | -2.781 | — |
| R-3m (No. 166) | trigonal | 3.71 | 0.0740 | -2.635 | — |
| P-1 (No. 2) | triclinic | — | — | — | 2.38 |
| P-1 (No. 2) | triclinic | — | — | — | 2.32 |
| Fm-3m (No. 225) | cubic | — | — | — | 3.66 |
| P-1 (No. 2) | triclinic | — | — | — | 2.39 |
| Fm-3m (No. 225) | cubic | — | — | — | 3.53 |
Applications
Where Rb3SbF6 is used.
Frequently Asked Questions
Common questions about Rb3SbF6, answered from cross-validated data.
What is Rb3SbF6?
Rb3SbF6 is a wide-band-gap insulating fluoride compound that is theoretically stable enough to be synthesized for material science research.
What is Rb3SbF6 used for?
What is the band gap of Rb3SbF6?
Is Rb3SbF6 a metal, semiconductor, or insulator?
Is Rb3SbF6 thermodynamically stable?
What is the crystal structure of Rb3SbF6?
How many polymorphs of Rb3SbF6 are known?
What elements does Rb3SbF6 contain?
Where does the data for Rb3SbF6 come from?
How It Compares
As a distinct inorganic fluoride, Rb3SbF6 serves as a representative example of complex halide chemistry. While it does not have direct structural siblings in this context, its stability profile and insulating nature place it within the broader category of alkali metal antimonate fluorides that are frequently explored for their dielectric and optical properties.
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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