S2ScTl
S2ScTl is a stable semiconducting ternary sulfide compound with a diverse range of known structural configurations.
About S2ScTl
S2ScTl is a ternary sulfide compound that exhibits semiconducting electronic properties. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration of scandium, thallium, and sulfur atoms that maintains structural integrity under standard conditions. The material is characterized by a diverse structural landscape, with multiple reported configurations across crystallographic databases. This structural variety highlights its potential interest for researchers investigating complex chalcogenide systems for specialized electronic or optoelectronic functions.
Key Properties
Cross-validated computational properties for S2ScTl, 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 S2ScTl, 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. |
|---|---|---|---|---|---|
| P63/mmc (No. 194) | hexagonal | 0.93 | 0.0000 | -5.861 | 5.59 |
| I4/mcm (No. 140) | — | — | — | — | — |
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Applications
Where S2ScTl is used.
Frequently Asked Questions
Common questions about S2ScTl, answered from cross-validated data.
What is S2ScTl?
S2ScTl is a stable semiconducting ternary sulfide compound with a diverse range of known structural configurations.
What is S2ScTl used for?
What is the band gap of S2ScTl?
Is S2ScTl a metal, semiconductor, or insulator?
Is S2ScTl thermodynamically stable?
What is the crystal structure of S2ScTl?
What is the density of S2ScTl?
How many polymorphs of S2ScTl are known?
What elements does S2ScTl contain?
Where does the data for S2ScTl come from?
How It Compares
As a distinct ternary sulfide, S2ScTl occupies a unique position in materials science where its thermodynamic stability makes it a reliable candidate for further experimental characterization compared to less stable or metastable phases in the broader class of scandium-thallium-sulfur compounds.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- alexandria — Data from alexandria.
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