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Tl3BrCl5

Alexandria ALEX

Alex-ID: agm005963742 · Space group: C2/m (#12)

Basic Information

Formula
Tl3BrCl5
Alex-ID
agm005963742
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
628.88
ų
Cell a
8.3253
Å
Cell b
8.3253
Å
Cell c
12.6130
Å
α angle
121.90
°
β angle
121.90
°
γ angle
71.14
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3BrCl5
Tl
6.00 · 33.3%
Br
2.00 · 11.1%
Cl
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0445
eV/atom
Formation energy
-1.0708
eV/atom
Corrected total energy
-49.3556
eV
Raw total energy
-49.3556
eV

Electronic Structure

Indirect band gap
1.1796
eV
Direct band gap
1.4250
eV
DOS at Fermi level
-0.0118
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_230_spg12

Decomposition

TlCl2 TlBr2

Computed at

2023-07-31 20:10:38.055776

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: agm005963742).

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 agm005963742
data_agm005963742
_cell_length_a     8.32532
_cell_length_b     8.32532
_cell_length_c     12.61305
_cell_angle_alpha  121.90364
_cell_angle_beta   121.90365
_cell_angle_gamma  71.14086
_cell_volume       628.87577
_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 0.50732 0.50732 0.83782 1.00000
  Tl2 Tl 0.99097 0.99097 0.33066 1.00000
  Tl3 Tl 0.00000 0.00000 0.00000 1.00000
  Tl4 Tl 0.50000 0.50000 0.50000 1.00000
  Tl5 Tl 0.49268 0.49268 0.16218 1.00000
  Tl6 Tl 0.00903 0.00903 0.66934 1.00000
  Br1 Br 0.81806 0.81806 0.70382 1.00000
  Br2 Br 0.18194 0.18194 0.29618 1.00000
  Cl1 Cl 0.25367 0.72946 0.32941 1.00000
  Cl2 Cl 0.26297 0.73703 0.00000 1.00000
  Cl3 Cl 0.82357 0.82357 0.04461 1.00000
  Cl4 Cl 0.82489 0.82489 0.38073 1.00000
  Cl5 Cl 0.17511 0.17511 0.61927 1.00000
  Cl6 Cl 0.17643 0.17643 0.95539 1.00000
  Cl7 Cl 0.72946 0.25367 0.32941 1.00000
  Cl8 Cl 0.73703 0.26297 1.00000 1.00000
  Cl9 Cl 0.74633 0.27054 0.67059 1.00000
  Cl10 Cl 0.27054 0.74633 0.67059 1.00000
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