CeF3
Cerium(III) fluoride · Cerous fluoride
Cerium(III) fluoride is a stable, semiconducting rare-earth halide widely used in optical and radiation-detection technologies.
About Cerium(III) fluoride
Cerium(III) fluoride is a robust, thermodynamically stable inorganic compound that exists on the convex hull, indicating high structural integrity. As a semiconducting material, it is highly valued for its unique electronic properties and its ability to maintain stability under various environmental conditions.
Due to its chemical resilience and optical transparency, this compound is widely utilized in high-performance applications. It serves as a critical component in the production of specialty glasses and as a foundational material in advanced scintillator technology for radiation detection.
Key Properties
Cross-validated computational properties for Cerium(III) 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 CeF3. 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 CeF3, 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. |
|---|---|---|---|---|---|
| — | — | 8.02 | 0.0000 | -4.372 | — |
| Cmcm (No. 63) | orthorhombic | 0.95 | 0.0000 | -14.444 | 6.14 |
| P-3c1 (No. 165) | trigonal | 0.00 | 0.0000 | -7.225 | 6.24 |
| P63/mcm (No. 193) | hexagonal | 0.00 | 0.0000 | -4.069 | — |
| — | — | 8.21 | 0.0046 | -4.367 | — |
| — | — | 8.26 | 0.0247 | -4.347 | — |
| — | — | 8.13 | 0.0255 | -4.346 | — |
| — | — | 8.12 | 0.0255 | -4.346 | — |
| — | — | 8.30 | 0.0267 | -4.345 | — |
| P63/mmc (No. 194) | hexagonal | 0.00 | 0.0272 | -7.198 | 6.20 |
| — | — | 8.29 | 0.0314 | -4.341 | — |
| — | — | 7.85 | 0.0895 | -4.282 | — |
Applications
Where Cerium(III) fluoride is used.
Frequently Asked Questions
Common questions about Cerium(III) fluoride, answered from cross-validated data.
What is CeF3?
Cerium(III) fluoride is a stable, semiconducting rare-earth halide widely used in optical and radiation-detection technologies.
What is CeF3 used for?
What is the band gap of CeF3?
Is CeF3 a metal, semiconductor, or insulator?
Is CeF3 thermodynamically stable?
What is the crystal structure of CeF3?
What is the density of CeF3?
How many polymorphs of CeF3 are known?
What elements does CeF3 contain?
Where does the data for CeF3 come from?
How It Compares
As a standalone material in this context, Cerium(III) fluoride represents a benchmark for stability and performance within the broader family of rare-earth halides, serving as a primary reference point for developing new optical and electronic materials.
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.
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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