Tl4S3
Tl4S3 is a semiconducting thallium sulfide compound that is theoretically stable enough to be a target for laboratory synthesis.
About Tl4S3
Tl4S3 is a binary sulfide composed of thallium and sulfur. It exhibits semiconducting electronic properties, making it an interesting subject for fundamental research into chalcogenide materials.
Because it is positioned near the thermodynamic hull, Tl4S3 is considered a viable target for experimental synthesis. Its existence across multiple reported structures suggests a complex structural landscape that warrants further investigation for potential electronic or optoelectronic utility.
Key Properties
Cross-validated computational properties for Tl4S3, 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 Tl4S3, 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. |
|---|---|---|---|---|---|
| P21/c (No. 14) | monoclinic | 0.86 | 0.0091 | -3.623 | 7.47 |
| Cm (No. 8) | Monoclinic | — | — | — | 8.79 |
| Cm (No. 8) | Monoclinic | — | — | — | 7.36 |
| Cm (No. 8) | Monoclinic | — | — | — | 7.67 |
| P-42m (No. 111) | Tetragonal | — | — | — | 6.64 |
| P222 (No. 16) | Orthorhombic | — | — | — | 5.71 |
| P222 (No. 16) | Orthorhombic | — | — | — | 5.60 |
| P21/c (No. 14) | Monoclinic | — | — | — | 6.98 |
| P21/c (No. 14) | Monoclinic | — | — | — | 7.21 |
| P21/c (No. 14) | Monoclinic | — | — | — | 7.20 |
| No. 0 | unknown | — | — | — | 1.94 |
Applications
Where Tl4S3 is used.
Frequently Asked Questions
Common questions about Tl4S3, answered from cross-validated data.
What is Tl4S3?
Tl4S3 is a semiconducting thallium sulfide compound that is theoretically stable enough to be a target for laboratory synthesis.
What is Tl4S3 used for?
What is the band gap of Tl4S3?
Is Tl4S3 a metal, semiconductor, or insulator?
Is Tl4S3 thermodynamically stable?
What is the crystal structure of Tl4S3?
What is the density of Tl4S3?
How many polymorphs of Tl4S3 are known?
What elements does Tl4S3 contain?
Where does the data for Tl4S3 come from?
How It Compares
As a unique thallium-rich sulfide, Tl4S3 represents a distinct stoichiometry within the broader family of metal chalcogenides, serving as a specialized candidate for exploring the relationship between thallium-sulfur bonding and semiconducting behavior.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- mpaloe — Data from mpaloe.
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
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