AsSe2Tl
AsSe2Tl is a thermodynamically stable semiconducting compound composed of arsenic, selenium, and thallium.
About AsSe2Tl
AsSe2Tl is a ternary chalcogenide that exhibits semiconducting electronic behavior. As a thermodynamically stable phase located on the convex hull, it represents a robust configuration of arsenic, selenium, and thallium atoms.
This material is of significant interest due to its structural diversity, with numerous reported configurations across various databases. Its stability and semiconducting nature make it a compelling subject for researchers investigating complex inorganic frameworks for potential electronic and optoelectronic applications.
Key Properties
Cross-validated computational properties for AsSe2Tl, aggregated across 4 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 AsSe2Tl. Tight agreement means computed properties can be trusted without re-running calculations.
Only 1 independent DFT source (materials_project) reports a hull energy for AsSe2Tl, so cross-source agreement can't be assessed yet.
Reported Structures
Lowest-energy structures reported for AsSe2Tl, 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 | 1.14 | 0.0000 | -3.984 | 6.06 |
| Cm (No. 8) | monoclinic | — | — | — | 6.16 |
| Pmmm (No. 47) | orthorhombic | — | — | — | 7.95 |
| Cm (No. 8) | monoclinic | — | — | — | 6.31 |
| Cmmm (No. 65) | orthorhombic | — | — | — | 5.59 |
| P21/c (No. 14) | monoclinic | — | — | — | 6.65 |
| Amm2 (No. 38) | orthorhombic | — | — | — | 5.96 |
| P4/mmm (No. 123) | tetragonal | — | — | — | 7.32 |
| Fm-3m (No. 225) | cubic | — | — | — | 7.83 |
| Immm (No. 71) | orthorhombic | — | — | — | 6.68 |
| P4mm (No. 99) | tetragonal | — | — | — | 5.98 |
| P4mm (No. 99) | tetragonal | — | — | 0.001 | — |
Applications
Where AsSe2Tl is used.
Frequently Asked Questions
Common questions about AsSe2Tl, answered from cross-validated data.
What is AsSe2Tl?
AsSe2Tl is a thermodynamically stable semiconducting compound composed of arsenic, selenium, and thallium.
What is AsSe2Tl used for?
What is the band gap of AsSe2Tl?
Is AsSe2Tl a metal, semiconductor, or insulator?
Is AsSe2Tl thermodynamically stable?
What is the crystal structure of AsSe2Tl?
What is the density of AsSe2Tl?
How many polymorphs of AsSe2Tl are known?
What elements does AsSe2Tl contain?
Where does the data for AsSe2Tl come from?
How It Compares
As a distinct ternary compound, AsSe2Tl occupies a unique position in the landscape of arsenic-selenium-thallium materials. It serves as a fundamental reference point for understanding the phase stability and electronic properties of complex chalcogenides in this chemical space.
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)
- nomad — Data from NOMAD (nomad-lab.eu). Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019). (CC-BY-4.0)
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