Cs4S6Ti2
Cs4S6Ti2 is a stable, semiconducting ternary sulfide composed of cesium, sulfur, and titanium.
About Cs4S6Ti2
Cs4S6Ti2 is a complex ternary sulfide that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust crystalline arrangement of cesium, sulfur, and titanium atoms. Its structural integrity makes it a subject of interest for researchers investigating the fundamental properties of metal-sulfide systems.
The compound is characterized by its distinct atomic coordination, which influences its electronic response. Because it maintains stability under standard conditions, it serves as a reliable model for studying the interplay between alkali metals and transition metal chalcogenides in solid-state chemistry.
Key Properties
Cross-validated computational properties for Cs4S6Ti2, 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 Cs4S6Ti2, 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. |
|---|---|---|---|---|---|
| Cmcm (No. 63) | orthorhombic | 1.27 | 0.0000 | -5.308 | 3.60 |
| Cmc21 (No. 36) | — | — | — | — | — |
| — | — | — | — | — | 3.53 |
Applications
Where Cs4S6Ti2 is used.
Frequently Asked Questions
Common questions about Cs4S6Ti2, answered from cross-validated data.
What is Cs4S6Ti2?
Cs4S6Ti2 is a stable, semiconducting ternary sulfide composed of cesium, sulfur, and titanium.
What is Cs4S6Ti2 used for?
What is the band gap of Cs4S6Ti2?
Is Cs4S6Ti2 a metal, semiconductor, or insulator?
Is Cs4S6Ti2 thermodynamically stable?
What is the crystal structure of Cs4S6Ti2?
What is the density of Cs4S6Ti2?
How many polymorphs of Cs4S6Ti2 are known?
What elements does Cs4S6Ti2 contain?
Where does the data for Cs4S6Ti2 come from?
How It Compares
As a unique ternary sulfide, Cs4S6Ti2 occupies a specific niche in solid-state chemistry where the combination of large alkali cations and transition metal-sulfur frameworks creates distinct electronic environments. It serves as a representative example of how these elements can organize into stable, semiconducting architectures without the need for external stabilization.
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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