CsF
Cesium fluoride · Caesium fluoride
Cesium fluoride is an inorganic salt that appears as a white, hygroscopic solid. It is widely utilized in organic synthesis as a source of fluoride ions due to its high solubility in organic solvents.
CsF
Overview
Key Properties
Cross-validated computational properties for Cesium fluoride, aggregated across 4 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.
5.26–5.94 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
121
4 databases, 25 space groups
Validation
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.
1.00 / 1.00
Trust tier: medium
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
0.000 eV
EAH spread across sources
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
2
materials_project, nomad
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
All match
Crystallography
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. |
|---|---|---|---|---|---|
| Fm-3m (No. 225) | cubic | 5.26 | 0.0000 | -16.951 | 4.64 |
| Pm-3m (No. 221) | cubic | 5.94 | 0.1088 | -16.842 | 4.97 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.63 |
| C2/m (No. 12) | Monoclinic | — | — | — | 2.56 |
| C2/m (No. 12) | Monoclinic | — | — | — | 3.00 |
| C2/c (No. 15) | Monoclinic | — | — | — | 5.21 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 1.21 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 1.39 |
| P-1 (No. 2) | Triclinic | — | — | — | 2.48 |
| P2/m (No. 10) | Monoclinic | — | — | — | 2.60 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.42 |
| Cmcm (No. 63) | Orthorhombic | — | — | — | 3.27 |
Uses
Applications
Where Cesium fluoride is used.
Organic synthesisFluorinating agentBase in chemical reactionsOptical material manufacturing
Reference
Frequently Asked Questions
Common questions about Cesium fluoride, answered from cross-validated data.
What is CsF?
Cesium fluoride is an inorganic salt that appears as a white, hygroscopic solid. It is widely utilized in organic synthesis as a source of fluoride ions due to its high solubility in organic solvents.
More questions
What is CsF used for?
Cesium fluoride (CsF) is used in organic synthesis, fluorinating agent, base in chemical reactions, and optical material manufacturing.
What is the band gap of CsF?
Cesium fluoride (CsF) has a DFT-computed band gap of 5.26–5.94 eV across 121 reported structures.
Is CsF a metal, semiconductor, or insulator?
With a wide band gap up to 5.94 eV it is an insulator / wide-band-gap material.
Is CsF thermodynamically stable?
Yes — Cesium fluoride (CsF) sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of CsF?
The lowest-energy reported polymorph of Cesium fluoride (CsF) is cubic symmetry, space group Fm-3m (No. 225).
What is the density of CsF?
The computed density of the ground-state structure of Cesium fluoride (CsF) is 4.64 g/cm³.
How many polymorphs of CsF are known?
121 structures of CsF are reported across 4 databases, spanning 25 distinct space groups.
What elements does CsF contain?
Cesium fluoride (CsF) contains Cs and F (2 elements).
Where does the data for CsF come from?
CsF data is cross-referenced from materials_project, mpaloe, nomad.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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