Al2Cs4F12Na2
This complex inorganic fluoride compound consists of aluminum, cesium, fluorine, and sodium. It is primarily studied in the context of solid-state chemistry and materials research regarding fluoride-based ionic conductors.
AlCsFNa
Overview
Key Properties
Cross-validated computational properties for Al2Cs4F12Na2, 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.
6.70 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 Al2Cs4F12Na2, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 6.70 | 0.0000 | -5.246 | 4.13 |
| Fm-3m (No. 225) | cubic | 6.70 | 0.0158 | -5.231 | 4.26 |
| R-3m (No. 166) | — | — | — | — | — |
| R-3m (No. 166) | — | — | — | — | — |
| — | — | — | — | — | 3.82 |
Uses
Applications
Where Al2Cs4F12Na2 is used.
Solid-state electrolyte researchMaterials science experimentationInorganic crystal structure analysis
Reference
Frequently Asked Questions
Common questions about Al2Cs4F12Na2, answered from cross-validated data.
What is Al2Cs4F12Na2?
This complex inorganic fluoride compound consists of aluminum, cesium, fluorine, and sodium. It is primarily studied in the context of solid-state chemistry and materials research regarding fluoride-based ionic conductors.
More questions
What is Al2Cs4F12Na2 used for?
Al2Cs4F12Na2 is used in solid-state electrolyte research, materials science experimentation, and inorganic crystal structure analysis.
What is the band gap of Al2Cs4F12Na2?
Al2Cs4F12Na2 has a DFT-computed band gap of 6.70 eV across 5 reported structures.
Is Al2Cs4F12Na2 a metal, semiconductor, or insulator?
With a wide band gap up to 6.70 eV it is an insulator / wide-band-gap material.
Is Al2Cs4F12Na2 thermodynamically stable?
Yes — Al2Cs4F12Na2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Al2Cs4F12Na2?
The lowest-energy reported polymorph of Al2Cs4F12Na2 is trigonal symmetry, space group R-3m (No. 166).
What is the density of Al2Cs4F12Na2?
The computed density of the ground-state structure of Al2Cs4F12Na2 is 4.13 g/cm³.
How many polymorphs of Al2Cs4F12Na2 are known?
5 structures of Al2Cs4F12Na2 are reported across 3 databases, spanning 2 distinct space groups.
What elements does Al2Cs4F12Na2 contain?
Al2Cs4F12Na2 contains Al, Cs, F, and Na (4 elements).
Where does the data for Al2Cs4F12Na2 come from?
Al2Cs4F12Na2 data is cross-referenced from materials_project, aflow, omat24.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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