Cl9Cs3Sb2
Cl9Cs3Sb2 is a thermodynamically stable semiconducting compound containing cesium, antimony, and chlorine.
About Cl9Cs3Sb2
Cl9Cs3Sb2 is a complex halide compound composed of cesium, antimony, and chlorine. As a thermodynamically stable material located on the convex hull, it represents a robust structural arrangement that has been documented across multiple independent databases. Its electronic character as a semiconductor makes it an intriguing subject for research into solid-state physics and optoelectronic materials. The compound's ability to maintain stability in various structural forms highlights its versatility as a crystalline system. It is primarily utilized in academic and laboratory settings to investigate the fundamental interactions between heavy metal halides and alkali metal cations, providing valuable insights into the behavior of complex semiconducting frameworks.
Key Properties
Cross-validated computational properties for Cl9Cs3Sb2, aggregated across 4 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 Cl9Cs3Sb2. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for Cl9Cs3Sb2, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for Cl9Cs3Sb2, 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-3m1 (No. 164) | trigonal | 2.40 | 0.0000 | -3.787 | 3.39 |
| P321 (No. 150) | trigonal | 2.47 | 0.0001 | -3.787 | 3.38 |
| Pnma (No. 62) | orthorhombic | 2.46 | 0.0057 | -3.781 | 3.27 |
| P321 (No. 150) | trigonal | 2.44 | — | -3.391 | 3.14 |
| P321 (No. 150) | trigonal | — | — | — | — |
| P321 (No. 150) | trigonal | — | — | — | 3.39 |
| P-3m1 (No. 164) | trigonal | — | — | — | — |
Applications
Where Cl9Cs3Sb2 is used.
Frequently Asked Questions
Common questions about Cl9Cs3Sb2, answered from cross-validated data.
What is Cl9Cs3Sb2?
Cl9Cs3Sb2 is a thermodynamically stable semiconducting compound containing cesium, antimony, and chlorine.
What is Cl9Cs3Sb2 used for?
What is the band gap of Cl9Cs3Sb2?
Is Cl9Cs3Sb2 a metal, semiconductor, or insulator?
Is Cl9Cs3Sb2 thermodynamically stable?
What is the crystal structure of Cl9Cs3Sb2?
What is the density of Cl9Cs3Sb2?
How many polymorphs of Cl9Cs3Sb2 are known?
What elements does Cl9Cs3Sb2 contain?
Where does the data for Cl9Cs3Sb2 come from?
How It Compares
As a distinct halide system, Cl9Cs3Sb2 serves as a foundational example of how antimony-based ternary halides can achieve thermodynamic stability. While it exists as a unique entry in its class, its structural diversity across multiple databases positions it as a significant reference point for researchers studying the phase behavior and electronic properties of similar complex halide lattices.
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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (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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