Cl9Cs3Fe2
Cl9Cs3Fe2 is a metastable semiconducting ternary chloride compound containing cesium, iron, and chlorine.
About Cl9Cs3Fe2
Cl9Cs3Fe2 is a ternary chloride compound characterized by its semiconducting electronic nature. As a metastable phase, it represents a unique arrangement of cesium, iron, and chlorine atoms that requires specific synthetic conditions to stabilize.
This material is of interest to researchers studying complex halide frameworks and their potential for electronic applications. Its existence within a limited set of structural configurations highlights the intricate chemistry of iron-based chloride systems.
Key Properties
Cross-validated computational properties for Cl9Cs3Fe2, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of Cl9Cs3Fe2. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for Cl9Cs3Fe2, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for Cl9Cs3Fe2, 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 | 0.90 | 0.0282 | -4.327 | 3.13 |
| P-3m1 (No. 164) | trigonal | 0.50 | 0.0755 | -4.280 | 3.27 |
| P-3m1 (No. 164) | trigonal | 1.66 | — | -3.601 | 3.27 |
| P-3m1 (No. 164) | trigonal | — | — | — | — |
| P63/mmc (No. 194) | hexagonal | — | — | — | 3.42 |
Frequently Asked Questions
Common questions about Cl9Cs3Fe2, answered from cross-validated data.
What is Cl9Cs3Fe2?
Cl9Cs3Fe2 is a metastable semiconducting ternary chloride compound containing cesium, iron, and chlorine.
What is the band gap of Cl9Cs3Fe2?
Is Cl9Cs3Fe2 a metal, semiconductor, or insulator?
Is Cl9Cs3Fe2 thermodynamically stable?
What is the crystal structure of Cl9Cs3Fe2?
What is the density of Cl9Cs3Fe2?
How many polymorphs of Cl9Cs3Fe2 are known?
What elements does Cl9Cs3Fe2 contain?
Where does the data for Cl9Cs3Fe2 come from?
How It Compares
As a distinct ternary halide, Cl9Cs3Fe2 occupies a specialized niche in inorganic chemistry, representing a metastable semiconducting phase that provides insight into the structural diversity of iron-cesium chloride systems.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- aflow — Data from AFLOW (aflow.org). Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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