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Al3Tl

Alexandria ALEX

Alex-ID: agm005491839 · Space group: Cmcm (#63)

Basic Information

Formula
Al3Tl
Alex-ID
agm005491839
Elements
2
Sites
8
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
167.38
ų
Cell a
6.0303
Å
Cell b
6.0303
Å
Cell c
4.8520
Å
α angle
90.00
°
β angle
90.00
°
γ angle
108.44
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al3Tl
Al
6.00 · 75.0%
Tl
2.00 · 25.0%

Energy & Stability

Energy above hull
0.2476
eV/atom
Formation energy
0.2476
eV/atom
Corrected total energy
-25.2252
eV
Raw total energy
-25.2252
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0008
eV
DOS at Fermi level
2.6147
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_115_spg63

Decomposition

Tl Al

Computed at

2023-03-18 07:55:21.494820

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: agm005491839).

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 agm005491839
data_agm005491839
_cell_length_a     6.03025
_cell_length_b     6.03025
_cell_length_c     4.85204
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  108.44187
_cell_volume       167.37834
_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 0.17152 0.82848 0.75000 1.00000
  Al2 Al 0.82848 0.17152 0.25000 1.00000
  Al3 Al 0.71435 0.89041 0.75000 1.00000
  Al4 Al 0.28565 0.10959 0.25000 1.00000
  Al5 Al 0.89041 0.71435 0.25000 1.00000
  Al6 Al 0.10959 0.28565 0.75000 1.00000
  Tl1 Tl 0.63000 0.37000 0.75000 1.00000
  Tl2 Tl 0.37000 0.63000 0.25000 1.00000
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