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AlTlBr4

Alexandria ALEX

Alex-ID: agm059283374 · Space group: I4_1/amd (#141)

Basic Information

Formula
AlTlBr4
Alex-ID
agm059283374
Elements
3
Sites
12
Space group
I4_1/amd (#141)
Crystal system
tetragonal
Volume
494.70
ų
Cell a
8.7336
Å
Cell b
8.7336
Å
Cell c
8.7336
Å
α angle
103.68
°
β angle
103.68
°
γ angle
121.80
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
AlTlBr4
Al
2.00 · 16.7%
Tl
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0183
eV/atom
Formation energy
-1.0685
eV/atom
Corrected total energy
-38.4291
eV
Raw total energy
-38.4291
eV

Electronic Structure

Indirect band gap
4.1259
eV
Direct band gap
4.1518
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC4_19_spg141

Decomposition

AlTlBr4

Computed at

2024-11-01 12:25:50.567587

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: agm059283374).

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 agm059283374
data_agm059283374
_cell_length_a     8.73363
_cell_length_b     8.73363
_cell_length_c     8.73363
_cell_angle_alpha  103.68007
_cell_angle_beta   103.68007
_cell_angle_gamma  121.80296
_cell_volume       494.69634
_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 0.75000 0.25000 0.50000 1.00000
  Al2 Al 0.50000 0.50000 0.00000 1.00000
  Tl1 Tl 0.25000 0.75000 0.50000 1.00000
  Tl2 Tl 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.41278 0.08614 0.32663 1.00000
  Br2 Br 0.33614 0.50951 0.17337 1.00000
  Br3 Br 0.33614 0.16278 0.82663 1.00000
  Br4 Br 0.75951 0.08614 0.67337 1.00000
  Br5 Br 0.83722 0.66386 0.17337 1.00000
  Br6 Br 0.91386 0.24049 0.32663 1.00000
  Br7 Br 0.91386 0.58722 0.67337 1.00000
  Br8 Br 0.49049 0.66386 0.82663 1.00000
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