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Al(TlBr2)2

Alexandria ALEX

Alex-ID: agm005998963 · Space group: I4/mmm (#139)

Basic Information

Formula
Al(TlBr2)2
Alex-ID
agm005998963
Elements
3
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
261.46
ų
Cell a
6.9906
Å
Cell b
6.9922
Å
Cell c
6.9923
Å
α angle
104.27
°
β angle
112.14
°
γ angle
112.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al(TlBr2)2
Tl
2.00 · 28.6%
Al
1.00 · 14.3%
Br
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2759
eV/atom
Formation energy
-0.6740
eV/atom
Corrected total energy
-19.8875
eV
Raw total energy
-19.8875
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.5445
eV
DOS at Fermi level
1.9414
Total magnetisation
0.8472
μB

Additional Information

Prototype ID

AB2C4_417_spg139

Decomposition

AlTlBr4 TlBr Al

Computed at

2023-08-30 02:17:56

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: agm005998963).

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 agm005998963
data_agm005998963
_cell_length_a     6.99058
_cell_length_b     6.99221
_cell_length_c     6.99228
_cell_angle_alpha  104.26544
_cell_angle_beta   112.14240
_cell_angle_gamma  112.13780
_cell_volume       261.45934
_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
  Tl1 Tl 0.50000 0.25000 0.75000 1.00000
  Tl2 Tl 0.50000 0.75000 0.25000 1.00000
  Al1 Al 0.00000 0.50000 0.50000 1.00000
  Br1 Br 0.47296 0.73654 0.73644 1.00000
  Br2 Br 0.00009 0.26351 0.73658 1.00000
  Br3 Br 0.99991 0.73649 0.26342 1.00000
  Br4 Br 0.52704 0.26346 0.26356 1.00000
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