AlS2Tl
This compound is a ternary sulfide containing aluminum and thallium. It is primarily studied in the context of solid-state chemistry and materials science research regarding its structural and electronic properties.
AlSTl
Overview
Key Properties
Cross-validated computational properties for AlS2Tl, 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.
2.12 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
11
3 databases, 1 space group
Crystallography
Reported Structures
Lowest-energy structures reported for AlS2Tl, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 2.12 | 0.0000 | -4.736 | 4.90 |
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Uses
Applications
Where AlS2Tl is used.
Materials science researchSolid-state chemistry studies
Reference
Frequently Asked Questions
Common questions about AlS2Tl, answered from cross-validated data.
What is AlS2Tl?
This compound is a ternary sulfide containing aluminum and thallium. It is primarily studied in the context of solid-state chemistry and materials science research regarding its structural and electronic properties.
What is AlS2Tl used for?
AlS2Tl is used in materials science research and solid-state chemistry studies.
What is the band gap of AlS2Tl?
AlS2Tl has a DFT-computed band gap of 2.12 eV across 11 reported structures.
Is AlS2Tl a metal, semiconductor, or insulator?
With a band gap up to 2.12 eV it is a semiconductor.
Is AlS2Tl thermodynamically stable?
Yes — AlS2Tl sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of AlS2Tl?
The lowest-energy reported polymorph of AlS2Tl is monoclinic symmetry, space group C2/c (No. 15).
What is the density of AlS2Tl?
The computed density of the ground-state structure of AlS2Tl is 4.90 g/cm³.
How many polymorphs of AlS2Tl are known?
11 structures of AlS2Tl are reported across 3 databases, spanning 1 distinct space group.
What elements does AlS2Tl contain?
AlS2Tl contains Al, S, and Tl (3 elements).
Where does the data for AlS2Tl come from?
AlS2Tl data is cross-referenced from materials_project, omat24, alexandria.
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).
- alexandria — Data from alexandria.
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