Cl6CrCs2Na
Cl6CrCs2Na is a semiconducting quaternary halide compound that is theoretically stable enough to be synthesized for research purposes.
About Cl6CrCs2Na
Cl6CrCs2Na is a complex quaternary halide that exhibits semiconducting electronic properties. Its structural arrangement suggests a delicate balance of ionic interactions, positioning it as a material of interest for researchers exploring novel halide-based semiconductors.
As a near-hull compound, it is considered a promising candidate for experimental synthesis. The existence of multiple structural reports across databases underscores its potential significance in solid-state chemistry and materials design.
Key Properties
Cross-validated computational properties for Cl6CrCs2Na, 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 Cl6CrCs2Na, 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 | 1.35 | 0.0073 | -12.485 | 3.20 |
| Fm-3m (No. 225) | — | — | — | — | — |
| — | — | — | — | — | 2.81 |
Applications
Where Cl6CrCs2Na is used.
Frequently Asked Questions
Common questions about Cl6CrCs2Na, answered from cross-validated data.
What is Cl6CrCs2Na?
Cl6CrCs2Na is a semiconducting quaternary halide compound that is theoretically stable enough to be synthesized for research purposes.
What is Cl6CrCs2Na used for?
What is the band gap of Cl6CrCs2Na?
Is Cl6CrCs2Na a metal, semiconductor, or insulator?
Is Cl6CrCs2Na thermodynamically stable?
What is the crystal structure of Cl6CrCs2Na?
What is the density of Cl6CrCs2Na?
How many polymorphs of Cl6CrCs2Na are known?
What elements does Cl6CrCs2Na contain?
Where does the data for Cl6CrCs2Na come from?
How It Compares
As a unique quaternary halide, Cl6CrCs2Na serves as an intriguing case study within the broader landscape of halide materials. Without direct structural siblings, it occupies a specialized niche, offering a distinct compositional profile that differentiates it from more common binary or ternary halide systems.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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