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.
Agreement ScoreA normalized confidence score summarizing how closely independent DFT databases agree. Higher scores mean tighter cross-source agreement.
Hull SpreadDifference between the highest and lowest energy-above-hull values reported by comparable sources. Smaller spread means less thermodynamic disagreement.
Sources ComparedNumber and names of computational sources with comparable entries for this formula.
Space Group ConsensusWhether independent sources predict the same crystal symmetry for the lowest-energy structure.
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?
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
- latticegraph — Lattice Graph Materials Intelligence Platform
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