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.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
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?
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
- latticegraph — Lattice Graph Materials Intelligence Platform
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