AlSe2Tl
This compound is a ternary chalcogenide containing aluminum, selenium, and thallium. It is primarily studied in academic research settings for its structural properties and potential behavior as a semiconductor material.
AlSeTl
Overview
Key Properties
Cross-validated computational properties for AlSe2Tl, 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.
0.59–1.79 eV
Range across DFT structures
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.
0.000 eV/atom
Best (lowest) across sources
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.
On hull (stable)
2 DFT sources
StructuresCount of reported calculated crystal structures for this formula, including alternate polymorphs, source databases, and observed space groups.
6
3 databases, 4 space groups
Crystallography
Reported Structures
Lowest-energy structures reported for AlSe2Tl, 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. |
|---|---|---|---|---|---|
| C2/c (No. 15) | monoclinic | 1.79 | 0.0000 | -23.034 | 5.69 |
| I4/mcm (No. 140) | tetragonal | 0.59 | 0.0091 | -23.025 | 6.08 |
| — | — | — | — | — | 5.89 |
| — | — | — | — | — | 6.60 |
| P21/c (No. 14) | — | — | — | — | — |
| P4/mmm (No. 123) | — | — | — | — | — |
Uses
Applications
Where AlSe2Tl is used.
Materials science researchSolid-state physics studies
Reference
Frequently Asked Questions
Common questions about AlSe2Tl, answered from cross-validated data.
What is AlSe2Tl?
This compound is a ternary chalcogenide containing aluminum, selenium, and thallium. It is primarily studied in academic research settings for its structural properties and potential behavior as a semiconductor material.
More questions
What is AlSe2Tl used for?
AlSe2Tl is used in materials science research and solid-state physics studies.
What is the band gap of AlSe2Tl?
AlSe2Tl has a DFT-computed band gap of 0.59–1.79 eV across 6 reported structures.
Is AlSe2Tl a metal, semiconductor, or insulator?
With a band gap up to 1.79 eV it is a semiconductor.
Is AlSe2Tl thermodynamically stable?
Yes — AlSe2Tl sits on the convex hull (energy above hull 0 eV/atom), i.e. on hull (stable).
What is the crystal structure of AlSe2Tl?
The lowest-energy reported polymorph of AlSe2Tl is monoclinic symmetry, space group C2/c (No. 15).
What is the density of AlSe2Tl?
The computed density of the ground-state structure of AlSe2Tl is 5.69 g/cm³.
How many polymorphs of AlSe2Tl are known?
6 structures of AlSe2Tl are reported across 3 databases, spanning 4 distinct space groups.
What elements does AlSe2Tl contain?
AlSe2Tl contains Al, Se, and Tl (3 elements).
Where does the data for AlSe2Tl come from?
AlSe2Tl data is cross-referenced from materials_project, omat24, nomad.
Data sources & attribution
- materials_project — Data from the Materials Project. Cite: Jain et al., APL Materials 1, 011002 (2013).
- omat24 — Data from OMat24 (Meta FAIR). Cite: Barroso-Luque et al., arXiv 2410.12771 (2024).
- nomad — Data from NOMAD. Cite: Draxl & Scheffler, J. Phys. Mater. 2, 036001 (2019).
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