As20S32Tl4
As20S32Tl4 is a semiconducting inorganic compound containing arsenic, sulfur, and thallium that is predicted to be synthesizable.
About As20S32Tl4
As20S32Tl4 is a complex semiconducting compound composed of arsenic, sulfur, and thallium. Its structural arrangement suggests a nuanced electronic profile typical of multicomponent chalcogenide systems, making it a subject of interest for fundamental materials research.
As a near-hull phase, this material is considered a viable candidate for experimental synthesis. Its existence within the chemical space of arsenic-sulfur-thallium systems highlights the potential for discovering intricate atomic configurations that may exhibit unique optoelectronic properties.
Key Properties
Cross-validated computational properties for As20S32Tl4, 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 As20S32Tl4, 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 | 1.57 | 0.0065 | -4.644 | 3.75 |
| No. 0 | unknown | — | — | — | 1.03 |
| P21/c (No. 14) | — | — | — | — | — |
Applications
Where As20S32Tl4 is used.
Frequently Asked Questions
Common questions about As20S32Tl4, answered from cross-validated data.
What is As20S32Tl4?
As20S32Tl4 is a semiconducting inorganic compound containing arsenic, sulfur, and thallium that is predicted to be synthesizable.
What is As20S32Tl4 used for?
What is the band gap of As20S32Tl4?
Is As20S32Tl4 a metal, semiconductor, or insulator?
Is As20S32Tl4 thermodynamically stable?
What is the crystal structure of As20S32Tl4?
What is the density of As20S32Tl4?
How many polymorphs of As20S32Tl4 are known?
What elements does As20S32Tl4 contain?
Where does the data for As20S32Tl4 come from?
How It Compares
As a unique multicomponent chalcogenide, this compound serves as an interesting case study for how the integration of heavy metal cations like thallium into an arsenic-sulfur framework influences structural stability and electronic behavior.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- cod — Data from the Crystallography Open Database. Cite: Grazulis et al., Nucleic Acids Res. 40, D420 (2012).
- aflow — Data from AFLOW. Cite: Curtarolo et al., Comp. Mater. Sci. 58, 218 (2012).
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