Cl6Cs2Mg2
This compound is a complex halide salt composed of cesium, magnesium, and chlorine. It is primarily utilized in solid-state chemistry research as a precursor for synthesizing specialized materials or as a model system for studying halide crystal structures.
ClCsMg
Overview
Key Properties
Cross-validated computational properties for Cl6Cs2Mg2, 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.
5.13 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.
4
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for Cl6Cs2Mg2, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 5.13 | 0.0000 | -3.931 | 3.07 |
| P63/mmc (No. 194) | — | — | — | — | — |
| P63/mmc (No. 194) | — | — | — | — | — |
| — | — | — | — | — | 2.20 |
Uses
Applications
Where Cl6Cs2Mg2 is used.
Solid-state chemistry researchMaterials science synthesisCrystallographic studies
Reference
Frequently Asked Questions
Common questions about Cl6Cs2Mg2, answered from cross-validated data.
What is Cl6Cs2Mg2?
This compound is a complex halide salt composed of cesium, magnesium, and chlorine. It is primarily utilized in solid-state chemistry research as a precursor for synthesizing specialized materials or as a model system for studying halide crystal structures.
What is Cl6Cs2Mg2 used for?
Cl6Cs2Mg2 is used in solid-state chemistry research, materials science synthesis, and crystallographic studies.
What is the band gap of Cl6Cs2Mg2?
Cl6Cs2Mg2 has a DFT-computed band gap of 5.13 eV across 4 reported structures.
Is Cl6Cs2Mg2 a metal, semiconductor, or insulator?
With a wide band gap up to 5.13 eV it is an insulator / wide-band-gap material.
Is Cl6Cs2Mg2 thermodynamically stable?
Yes — Cl6Cs2Mg2 sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of Cl6Cs2Mg2?
The lowest-energy reported polymorph of Cl6Cs2Mg2 is hexagonal symmetry, space group P63/mmc (No. 194).
What is the density of Cl6Cs2Mg2?
The computed density of the ground-state structure of Cl6Cs2Mg2 is 3.07 g/cm³.
How many polymorphs of Cl6Cs2Mg2 are known?
4 structures of Cl6Cs2Mg2 are reported across 3 databases, spanning 1 distinct space group.
What elements does Cl6Cs2Mg2 contain?
Cl6Cs2Mg2 contains Cl, Cs, and Mg (3 elements).
Where does the data for Cl6Cs2Mg2 come from?
Cl6Cs2Mg2 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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