Cs3F6Y
This compound is a complex fluoride containing cesium and yttrium. It is primarily studied for its structural properties in solid-state chemistry and potential utility in advanced optical materials.
CsFY
Overview
Key Properties
Cross-validated computational properties for Cs3F6Y, 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.
5.34–5.99 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.
5
3 databases, 2 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for Cs3F6Y, 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 | 5.99 | 0.0000 | -14.951 | 4.10 |
| I4/mmm (No. 139) | tetragonal | 5.34 | 0.0339 | -14.917 | 3.70 |
| — | — | — | — | — | 3.85 |
| — | — | — | — | — | 3.73 |
| — | — | — | — | — | — |
Uses
Applications
Where Cs3F6Y is used.
Optical materials researchSolid-state chemistry researchLuminescent material development
Reference
Frequently Asked Questions
Common questions about Cs3F6Y, answered from cross-validated data.
What is Cs3F6Y?
This compound is a complex fluoride containing cesium and yttrium. It is primarily studied for its structural properties in solid-state chemistry and potential utility in advanced optical materials.
More questions
What is Cs3F6Y used for?
Cs3F6Y is used in optical materials research, solid-state chemistry research, and luminescent material development.
What is the band gap of Cs3F6Y?
Cs3F6Y has a DFT-computed band gap of 5.34–5.99 eV across 5 reported structures.
Is Cs3F6Y a metal, semiconductor, or insulator?
With a wide band gap up to 5.99 eV it is an insulator / wide-band-gap material.
Is Cs3F6Y thermodynamically stable?
Yes — Cs3F6Y sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Cs3F6Y?
The lowest-energy reported polymorph of Cs3F6Y is cubic symmetry, space group Fm-3m (No. 225).
What is the density of Cs3F6Y?
The computed density of the ground-state structure of Cs3F6Y is 4.10 g/cm³.
How many polymorphs of Cs3F6Y are known?
5 structures of Cs3F6Y are reported across 3 databases, spanning 2 distinct space groups.
What elements does Cs3F6Y contain?
Cs3F6Y contains Cs, F, and Y (3 elements).
Where does the data for Cs3F6Y come from?
Cs3F6Y data is cross-referenced from materials_project, omat24, alexandria.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- alexandria — Data from alexandria.
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