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Al2Tl

Alexandria ALEX

Alex-ID: agm005485030 · Space group: Cmcm (#63)

Basic Information

Formula
Al2Tl
Alex-ID
agm005485030
Elements
2
Sites
6
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
139.30
ų
Cell a
10.4260
Å
Cell b
10.4260
Å
Cell c
4.4448
Å
α angle
90.00
°
β angle
90.00
°
γ angle
163.24
°

Composition

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

Energy & Stability

Energy above hull
0.1871
eV/atom
Formation energy
0.1871
eV/atom
Corrected total energy
-18.5924
eV
Raw total energy
-18.5924
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.1444
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2584_spg63

Decomposition

Tl Al

Computed at

2023-03-18 04:21:31.022721

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: agm005485030).

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 agm005485030
data_agm005485030
_cell_length_a     10.42605
_cell_length_b     10.42605
_cell_length_c     4.44485
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  163.24324
_cell_volume       139.30123
_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 0.72965 0.27035 0.75000 1.00000
  Al2 Al 0.34831 0.65169 0.75000 1.00000
  Al3 Al 0.27035 0.72965 0.25000 1.00000
  Al4 Al 0.65169 0.34831 0.25000 1.00000
  Tl1 Tl 0.06482 0.93518 0.75000 1.00000
  Tl2 Tl 0.93518 0.06482 0.25000 1.00000
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