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Al2Tl

Alexandria ALEX

Alex-ID: agm005485033 · Space group: I4_1/amd (#141)

Basic Information

Formula
Al2Tl
Alex-ID
agm005485033
Elements
2
Sites
6
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
146.05
ų
Cell a
8.7434
Å
Cell b
8.7434
Å
Cell c
8.7434
Å
α angle
152.10
°
β angle
152.10
°
γ angle
39.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2Tl
Al
4.00 · 66.7%
Tl
2.00 · 33.3%

Energy & Stability

Energy above hull
0.3041
eV/atom
Formation energy
0.3041
eV/atom
Corrected total energy
-17.8903
eV
Raw total energy
-17.8903
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0179
eV
DOS at Fermi level
2.5027
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_49_spg141

Decomposition

Tl Al

Computed at

2023-03-18 04:11:35.454468

Citation

Alexandria website
https://alexandria.icams.rub.de/
Attribution

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005485033).

Reference

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

3D Crystal Structure Rendering

Loading 3D structure…

Style: Ball & Stick
Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005485033
data_agm005485033
_cell_length_a     8.74341
_cell_length_b     8.74341
_cell_length_c     8.74341
_cell_angle_alpha  152.10241
_cell_angle_beta   152.10241
_cell_angle_gamma  39.86376
_cell_volume       146.05168
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Al1 Al 0.82899 0.32899 0.50000 1.00000
  Al2 Al 0.92101 0.92101 0.00000 1.00000
  Al3 Al 0.67101 0.17101 0.50000 1.00000
  Al4 Al 0.07899 0.07899 0.00000 1.00000
  Tl1 Tl 0.25000 0.75000 0.50000 1.00000
  Tl2 Tl 0.50000 0.50000 0.00000 1.00000
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