Se2TlY
Se2TlY is a thermodynamically stable semiconducting ternary compound containing selenium, thallium, and yttrium.
About Se2TlY
Se2TlY is a distinct ternary compound composed of selenium, thallium, and yttrium. It is characterized as a semiconducting material that occupies a stable position on the convex hull, indicating significant thermodynamic robustness under standard conditions. The material is notable for its structural diversity, with multiple reported configurations across crystallographic databases. This complexity makes it a subject of interest for researchers investigating the interplay between heavy metal cations and chalcogenide frameworks in solid-state chemistry.
Key Properties
Cross-validated computational properties for Se2TlY, 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 Se2TlY, 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. |
|---|---|---|---|---|---|
| R-3m (No. 166) | trigonal | 1.23 | 0.0000 | -27.146 | 6.42 |
| F-43m (No. 216) | — | — | — | — | — |
| — | — | — | — | — | 6.81 |
| — | — | — | — | — | 7.62 |
| — | — | — | — | — | 5.83 |
Applications
Where Se2TlY is used.
Frequently Asked Questions
Common questions about Se2TlY, answered from cross-validated data.
What is Se2TlY?
Se2TlY is a thermodynamically stable semiconducting ternary compound containing selenium, thallium, and yttrium.
What is Se2TlY used for?
What is the band gap of Se2TlY?
Is Se2TlY a metal, semiconductor, or insulator?
Is Se2TlY thermodynamically stable?
What is the crystal structure of Se2TlY?
What is the density of Se2TlY?
How many polymorphs of Se2TlY are known?
What elements does Se2TlY contain?
Where does the data for Se2TlY come from?
How It Compares
As a unique ternary chalcogenide, Se2TlY serves as a foundational example of how combining rare-earth elements like yttrium with heavy post-transition metals can yield stable, semiconducting electronic environments in the absence of more common structural archetypes.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
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