Cs3F6Pr
Cs3F6Pr is a metastable, wide-band-gap insulating fluoride compound containing cesium and praseodymium.
About Cs3F6Pr
Cs3F6Pr is a complex fluoride material characterized by its insulating electronic nature and wide-band-gap behavior. As a metastable compound, it represents a unique intersection of cesium, fluorine, and praseodymium chemistry, offering a distinct structural arrangement that deviates from more common, highly stable crystalline phases.
Its existence across multiple structural configurations suggests a complex energy landscape, making it a subject of interest for researchers investigating rare-earth fluoride systems. While its metastable state presents challenges for synthesis, it remains a valuable candidate for exploring specialized optical or electronic properties inherent to praseodymium-doped fluoride matrices.
Key Properties
Cross-validated computational properties for Cs3F6Pr, 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.
Reported Structures
Lowest-energy structures reported for Cs3F6Pr, 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 | 5.55 | 0.0834 | -15.759 | 4.13 |
| — | — | — | — | — | — |
| — | — | — | — | — | 4.16 |
Applications
Where Cs3F6Pr is used.
Frequently Asked Questions
Common questions about Cs3F6Pr, answered from cross-validated data.
What is Cs3F6Pr?
Cs3F6Pr is a metastable, wide-band-gap insulating fluoride compound containing cesium and praseodymium.
What is Cs3F6Pr used for?
What is the band gap of Cs3F6Pr?
Is Cs3F6Pr a metal, semiconductor, or insulator?
Is Cs3F6Pr thermodynamically stable?
What is the crystal structure of Cs3F6Pr?
What is the density of Cs3F6Pr?
How many polymorphs of Cs3F6Pr are known?
What elements does Cs3F6Pr contain?
Where does the data for Cs3F6Pr come from?
How It Compares
As a unique fluoride compound, Cs3F6Pr occupies a specialized niche within the broader family of rare-earth-doped cesium fluorides. Unlike more thermodynamically stable counterparts that form readily under standard conditions, this material provides a rare opportunity to study metastable phases that may exhibit unconventional electronic or structural responses to external stimuli.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- alexandria — Data from alexandria.
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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