S22Ta4Tl8
S22Ta4Tl8 is a stable, semiconducting ternary sulfide composed of tantalum, thallium, and sulfur.
About S22Ta4Tl8
S22Ta4Tl8 is a complex ternary sulfide featuring tantalum and thallium. As a thermodynamically stable phase located on the convex hull, it represents a robust structural arrangement within its chemical system.
Exhibiting semiconducting electronic characteristics, this material is of interest for researchers investigating the interplay between heavy metal cations and chalcogenide frameworks. Its existence across multiple structural databases highlights its significance in solid-state chemistry.
Key Properties
Cross-validated computational properties for S22Ta4Tl8, 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 S22Ta4Tl8, 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-1 (No. 2) | triclinic | 1.52 | 0.0000 | -5.524 | 5.58 |
| — | — | — | — | — | 4.67 |
| — | — | — | — | — | 5.34 |
| — | — | — | — | — | 5.34 |
| P-1 (No. 2) | — | — | — | — | — |
Applications
Where S22Ta4Tl8 is used.
Frequently Asked Questions
Common questions about S22Ta4Tl8, answered from cross-validated data.
What is S22Ta4Tl8?
S22Ta4Tl8 is a stable, semiconducting ternary sulfide composed of tantalum, thallium, and sulfur.
What is S22Ta4Tl8 used for?
What is the band gap of S22Ta4Tl8?
Is S22Ta4Tl8 a metal, semiconductor, or insulator?
Is S22Ta4Tl8 thermodynamically stable?
What is the crystal structure of S22Ta4Tl8?
What is the density of S22Ta4Tl8?
How many polymorphs of S22Ta4Tl8 are known?
What elements does S22Ta4Tl8 contain?
Where does the data for S22Ta4Tl8 come from?
How It Compares
As a unique ternary sulfide, S22Ta4Tl8 serves as a distinct representative of complex chalcogenide systems. Without direct structural siblings in this specific class, it stands as a singular example of how tantalum and thallium can integrate into a stable, semiconducting lattice.
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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