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Tl4Br5

Alexandria ALEX

Alex-ID: agm005504274 · Space group: I4/mmm (#139)

Basic Information

Formula
Tl4Br5
Alex-ID
agm005504274
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
505.13
ų
Cell a
11.0528
Å
Cell b
11.0528
Å
Cell c
11.0528
Å
α angle
92.17
°
β angle
92.17
°
γ angle
157.58
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl4Br5
Tl
4.00 · 44.4%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1526
eV/atom
Formation energy
-0.6324
eV/atom
Corrected total energy
-23.5209
eV
Raw total energy
-23.5209
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
11.7140
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B5_68_spg139

Decomposition

TlBr2 TlBr

Computed at

2023-03-19 12:45:04.374397

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: agm005504274).

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 agm005504274
data_agm005504274
_cell_length_a     11.05276
_cell_length_b     11.05276
_cell_length_c     11.05276
_cell_angle_alpha  92.16578
_cell_angle_beta   92.16578
_cell_angle_gamma  157.58075
_cell_volume       505.13285
_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 0.80425 0.00000 0.80425 1.00000
  Tl2 Tl 0.19575 0.00000 0.19575 1.00000
  Tl3 Tl 0.00000 0.19575 0.19575 1.00000
  Tl4 Tl 0.00000 0.80425 0.80425 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Br2 Br 0.65249 0.34751 0.00000 1.00000
  Br3 Br 0.34751 0.65249 0.00000 1.00000
  Br4 Br 0.34751 0.34751 0.69502 1.00000
  Br5 Br 0.65249 0.65249 0.30498 1.00000
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