Cs4I28Mo12
Cs4I28Mo12 is a semiconducting molybdenum-iodide cluster compound that is considered a promising candidate for experimental synthesis.
About Cs4I28Mo12
Cs4I28Mo12 is a complex inorganic compound composed of cesium, iodine, and molybdenum. As a semiconducting material, it represents a specialized class of cluster-based solids that are of significant interest for their unique electronic configurations and structural arrangements. Its status as a near-hull material suggests that it is a viable candidate for experimental synthesis and characterization in laboratory settings.
This compound is primarily studied for its potential in fundamental materials science research, where its distinct stoichiometry and electronic properties provide insight into the behavior of metal-halide clusters. By examining its structural integrity and semiconducting nature, researchers can better understand how these complex architectures might be utilized in future solid-state applications.
Key Properties
Cross-validated computational properties for Cs4I28Mo12, 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 Cs4I28Mo12, 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. |
|---|---|---|---|---|---|
| P-31c (No. 163) | trigonal | 1.59 | 0.0010 | -4.850 | 4.83 |
| P-31c (No. 163) | — | — | — | — | — |
| — | — | — | — | — | 4.80 |
Applications
Where Cs4I28Mo12 is used.
Frequently Asked Questions
Common questions about Cs4I28Mo12, answered from cross-validated data.
What is Cs4I28Mo12?
Cs4I28Mo12 is a semiconducting molybdenum-iodide cluster compound that is considered a promising candidate for experimental synthesis.
What is Cs4I28Mo12 used for?
What is the band gap of Cs4I28Mo12?
Is Cs4I28Mo12 a metal, semiconductor, or insulator?
Is Cs4I28Mo12 thermodynamically stable?
What is the crystal structure of Cs4I28Mo12?
What is the density of Cs4I28Mo12?
How many polymorphs of Cs4I28Mo12 are known?
What elements does Cs4I28Mo12 contain?
Where does the data for Cs4I28Mo12 come from?
How It Compares
As a unique cluster-based compound, Cs4I28Mo12 occupies a specialized niche within inorganic chemistry. Unlike more common binary or ternary oxides, this molybdenum-iodide framework demonstrates the complexity possible in metal-cluster solids, serving as a distinct example of how heavy elements can be organized into stable, semiconducting architectures.
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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