AsS2Tl
AsS2Tl is a thermodynamically stable, semiconducting inorganic compound containing arsenic, sulfur, and thallium.
About AsS2Tl
AsS2Tl is a distinct inorganic compound composed of arsenic, sulfur, and thallium. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration of these elements that maintains structural integrity under standard conditions.
This material exhibits semiconducting electronic properties, making it an interesting subject for studies involving electronic transport and solid-state physics. Its existence across multiple reported structures highlights its versatility and the importance of understanding its specific atomic arrangements for future technological applications.
Key Properties
Cross-validated computational properties for AsS2Tl, 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.
Cross-Source DFT Agreement
How well independent DFT databases agree on the thermodynamics of AsS2Tl. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for AsS2Tl, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for AsS2Tl, 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 | 1.74 | 0.0000 | -4.340 | 5.26 |
| P-1 (No. 2) | triclinic | — | — | — | 4.96 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.53 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.56 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.51 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.57 |
| P21/c (No. 14) | monoclinic | — | — | — | 5.54 |
Frequently Asked Questions
Common questions about AsS2Tl, answered from cross-validated data.
What is AsS2Tl?
AsS2Tl is a thermodynamically stable, semiconducting inorganic compound containing arsenic, sulfur, and thallium.
What is the band gap of AsS2Tl?
Is AsS2Tl a metal, semiconductor, or insulator?
Is AsS2Tl thermodynamically stable?
What is the crystal structure of AsS2Tl?
What is the density of AsS2Tl?
How many polymorphs of AsS2Tl are known?
What elements does AsS2Tl contain?
Where does the data for AsS2Tl come from?
How It Compares
AsS2Tl stands as a unique, thermodynamically stable entity within its chemical space, serving as a foundational example of how arsenic-sulfur-thallium combinations can form reliable, semiconducting crystalline frameworks.
Data sources & attribution
- materials_project — Data from the Materials Project (materialsproject.org). Cite: Jain et al., APL Materials 1, 011002 (2013). (CC-BY-4.0)
- alexandria — Data from Alexandria. Cite: Schmidt et al., npj Comput. Mater. 10, 200 (2024). (CC-BY-4.0)
- cod — Data from the Crystallography Open Database (crystallography.net/cod/). Cite: Grazulis et al., J. Appl. Cryst. 42, 726 (2009). (CC0-1.0)
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