CeCsF5
CeCsF5 is a stable, semiconducting ternary fluoride compound composed of cerium, cesium, and fluorine.
About CeCsF5
CeCsF5 is a complex fluoride compound characterized by its semiconducting electronic nature. As a thermodynamically stable phase located on the convex hull, it represents a robust structural configuration within its chemical system.
This material is of interest for research into rare-earth fluoride frameworks. Its stability suggests potential utility in specialized optical or electronic applications where stable, semiconducting fluoride hosts are required.
Key Properties
Cross-validated computational properties for CeCsF5, 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 CeCsF5. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for CeCsF5, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for CeCsF5, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 2.26 | 0.0000 | -6.175 | 4.72 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.05 |
| Immm (No. 71) | orthorhombic | — | — | — | 3.18 |
Applications
Where CeCsF5 is used.
Frequently Asked Questions
Common questions about CeCsF5, answered from cross-validated data.
What is CeCsF5?
CeCsF5 is a stable, semiconducting ternary fluoride compound composed of cerium, cesium, and fluorine.
What is CeCsF5 used for?
What is the band gap of CeCsF5?
Is CeCsF5 a metal, semiconductor, or insulator?
Is CeCsF5 thermodynamically stable?
What is the crystal structure of CeCsF5?
What is the density of CeCsF5?
How many polymorphs of CeCsF5 are known?
What elements does CeCsF5 contain?
Where does the data for CeCsF5 come from?
How It Compares
As a unique member of the cerium-cesium-fluoride system, CeCsF5 serves as a baseline for understanding the structural diversity and electronic behavior of complex ternary fluorides. It provides a stable reference point for exploring how the integration of large alkali cations with lanthanide centers influences the overall electronic properties of the lattice.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
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