CsF
Cesium fluoride · Caesium fluoride
Cesium fluoride is a stable, insulating salt widely used as a source of fluoride ions in organic chemical synthesis.
About Cesium fluoride
Cesium fluoride is a thermodynamically stable inorganic salt characterized by its wide-gap insulating electronic nature. As a highly ionic compound, it is valued for its ability to provide reactive fluoride ions in anhydrous environments, making it a staple reagent in chemical laboratories.
Due to its high structural versatility, this compound has been extensively documented across numerous experimental and computational databases. Its stability and chemical behavior make it an essential component for specialized synthetic applications where precise ionic control is required.
Key Properties
Cross-validated computational properties for Cesium fluoride, aggregated across 5 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 CsF. 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 CsF, 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. |
|---|---|---|---|---|---|
| — | — | 5.71 | 0.0000 | -2.833 | — |
| Fm-3m (No. 225) | cubic | 5.26 | 0.0000 | -4.246 | 4.64 |
| — | — | 5.71 | 0.0007 | -2.832 | — |
| — | — | 5.85 | 0.0009 | -2.832 | — |
| — | — | 5.73 | 0.0200 | -2.813 | — |
| — | — | 5.76 | 0.0229 | -2.810 | — |
| — | — | 5.58 | 0.0303 | -2.803 | — |
| — | — | 6.09 | 0.0461 | -2.787 | — |
| — | — | 5.00 | 0.0478 | -2.785 | — |
| — | — | 5.69 | 0.0497 | -2.783 | — |
| — | — | 5.95 | 0.0542 | -2.779 | — |
| — | — | 5.02 | 0.0732 | -2.760 | — |
Applications
Where Cesium fluoride is used.
Frequently Asked Questions
Common questions about Cesium fluoride, answered from cross-validated data.
What is CsF?
Cesium fluoride is a stable, insulating salt widely used as a source of fluoride ions in organic chemical synthesis.
What is CsF used for?
What is the band gap of CsF?
Is CsF a metal, semiconductor, or insulator?
Is CsF thermodynamically stable?
What is the crystal structure of CsF?
What is the density of CsF?
How many polymorphs of CsF are known?
What elements does CsF contain?
Where does the data for CsF come from?
How It Compares
As a prominent fluoride salt, this compound serves as a benchmark for ionic stability within its class. It is frequently utilized in organic synthesis for its unique solubility and reactivity profile, which distinguishes it from other alkali metal halides that may lack the same degree of chemical versatility in non-aqueous media.
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)
- mpaloe — Data from MP-ALOE. Cite: Kuner et al., npj Comput. Mater. (2025), doi:10.1038/s41524-025-01834-9.
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