S12Sn4Tl16
S12Sn4Tl16 is a metastable semiconducting compound composed of sulfur, tin, and thallium.
About S12Sn4Tl16
S12Sn4Tl16 is a complex ternary chalcogenide composed of sulfur, tin, and thallium. As a semiconducting material, it exhibits electronic properties that bridge the gap between metallic and insulating behaviors, making it a subject of interest for fundamental solid-state research.
This compound is characterized by its metastable nature, which suggests a unique structural configuration that requires specific synthesis conditions to stabilize. Its existence within multiple structural databases highlights its role as a distinct phase in the sulfur-tin-thallium system.
Key Properties
Cross-validated computational properties for S12Sn4Tl16, 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 S12Sn4Tl16, 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. |
|---|---|---|---|---|---|
| P4/ncc (No. 130) | tetragonal | 0.86 | 0.0338 | -3.759 | 7.12 |
| P4/ncc (No. 130) | — | — | — | — | — |
| — | — | — | — | — | 7.31 |
Applications
Where S12Sn4Tl16 is used.
Frequently Asked Questions
Common questions about S12Sn4Tl16, answered from cross-validated data.
What is S12Sn4Tl16?
S12Sn4Tl16 is a metastable semiconducting compound composed of sulfur, tin, and thallium.
What is S12Sn4Tl16 used for?
What is the band gap of S12Sn4Tl16?
Is S12Sn4Tl16 a metal, semiconductor, or insulator?
Is S12Sn4Tl16 thermodynamically stable?
What is the crystal structure of S12Sn4Tl16?
What is the density of S12Sn4Tl16?
How many polymorphs of S12Sn4Tl16 are known?
What elements does S12Sn4Tl16 contain?
Where does the data for S12Sn4Tl16 come from?
How It Compares
As a unique ternary phase, S12Sn4Tl16 serves as a specialized example of thallium-based chalcogenides. Without direct structural siblings in this specific class, it stands as an independent subject for studying the interplay of heavy metal cations and chalcogen anions in complex lattice arrangements.
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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