Cs4Fe4I16
Cs4Fe4I16 is a thermodynamically stable, semiconducting iron-cesium iodide compound used in materials research.
About Cs4Fe4I16
Cs4Fe4I16 is a complex iodide compound featuring cesium and iron. Its status as a thermodynamically stable material on the convex hull suggests a robust structural arrangement that is favorable for synthesis and long-term stability in solid-state applications. The material exhibits semiconducting electronic character, making it a subject of interest for researchers investigating electronic and optical properties in metal-halide systems. As a data-rich compound with multiple reported structures, it serves as a valuable reference point in the study of iron-based halide frameworks. Its stability and semiconducting nature position it as a candidate for further exploration in specialized semiconductor technologies where specific halide-based electronic configurations are required.
Key Properties
Cross-validated computational properties for Cs4Fe4I16, 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 Cs4Fe4I16, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.66 | 0.0000 | -3.518 | 4.18 |
| — | — | — | — | — | 3.32 |
| P21/c (No. 14) | — | — | — | — | — |
| P21/c (No. 14) | — | — | — | — | — |
Applications
Where Cs4Fe4I16 is used.
Frequently Asked Questions
Common questions about Cs4Fe4I16, answered from cross-validated data.
What is Cs4Fe4I16?
Cs4Fe4I16 is a thermodynamically stable, semiconducting iron-cesium iodide compound used in materials research.
What is Cs4Fe4I16 used for?
What is the band gap of Cs4Fe4I16?
Is Cs4Fe4I16 a metal, semiconductor, or insulator?
Is Cs4Fe4I16 thermodynamically stable?
What is the crystal structure of Cs4Fe4I16?
What is the density of Cs4Fe4I16?
How many polymorphs of Cs4Fe4I16 are known?
What elements does Cs4Fe4I16 contain?
Where does the data for Cs4Fe4I16 come from?
How It Compares
As a distinct member of the metal-halide family, Cs4Fe4I16 demonstrates a stable structural configuration that distinguishes it within the broader landscape of iron-iodide compounds. While many similar halide systems face challenges regarding structural integrity, this compound maintains a favorable position on the convex hull, indicating a higher degree of thermodynamic stability compared to more volatile or metastable counterparts.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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