RbF3
RbF3 is a thermodynamically stable, semiconducting fluoride compound characterized by a diverse range of known structural configurations.
About RbF3
RbF3 is a distinct fluoride compound that sits firmly on the convex hull, indicating its high thermodynamic stability. As a semiconducting material, it offers a unique electronic profile that distinguishes it from more common insulating fluorides, making it a subject of significant interest for fundamental materials science studies. Its structural diversity is well-documented, with a vast array of reported configurations across major databases. This breadth of data underscores its importance as a model system for understanding complex fluoride arrangements and electronic behavior. Researchers look to this compound to explore how rubidium and fluorine interact to form stable, semiconducting frameworks.
Key Properties
Cross-validated computational properties for RbF3, 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 RbF3. 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 RbF3, 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. |
|---|---|---|---|---|---|
| — | — | 2.37 | 0.0000 | -1.703 | — |
| P21 (No. 4) | monoclinic | 2.11 | 0.0000 | -3.494 | 3.06 |
| P212121 (No. 19) | orthorhombic | 2.11 | 0.0000 | -1.627 | — |
| P212121 (No. 19) | orthorhombic | 2.11 | 0.0003 | -1.627 | — |
| P212121 (No. 19) | orthorhombic | 2.84 | 0.0026 | -3.492 | 3.31 |
| Cmcm (No. 63) | orthorhombic | 1.03 | 0.1450 | -3.349 | 2.80 |
| Cmcm (No. 63) | orthorhombic | 0.85 | 0.1913 | -1.436 | — |
| C2/m (No. 12) | monoclinic | 1.92 | 0.2645 | -1.363 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.3443 | -1.283 | — |
| Pm-3m (No. 221) | cubic | 0.00 | 0.3456 | -3.149 | 3.30 |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.3523 | -1.275 | — |
| I4/mmm (No. 139) | tetragonal | 0.00 | 0.3577 | -3.137 | 3.29 |
Applications
Where RbF3 is used.
Frequently Asked Questions
Common questions about RbF3, answered from cross-validated data.
What is RbF3?
RbF3 is a thermodynamically stable, semiconducting fluoride compound characterized by a diverse range of known structural configurations.
What is RbF3 used for?
What is the band gap of RbF3?
Is RbF3 a metal, semiconductor, or insulator?
Is RbF3 thermodynamically stable?
What is the crystal structure of RbF3?
What is the density of RbF3?
How many polymorphs of RbF3 are known?
What elements does RbF3 contain?
Where does the data for RbF3 come from?
How It Compares
As a unique fluoride, RbF3 occupies a specialized niche within the broader landscape of rubidium-based halides. While many related compounds in this family exhibit simple ionic behavior, this material stands out due to its semiconducting nature and its confirmed stability, positioning it as a robust candidate for further experimental investigation into its electronic 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)
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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