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Tl5(BiCl6)2

Alexandria ALEX

Alex-ID: agm003371393 · Space group: C2/m (#12)

Basic Information

Formula
Tl5(BiCl6)2
Alex-ID
agm003371393
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
665.51
ų
Cell a
8.1994
Å
Cell b
9.5557
Å
Cell c
10.0036
Å
α angle
107.95
°
β angle
90.00
°
γ angle
115.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(BiCl6)2
Tl
5.00 · 26.3%
Bi
2.00 · 10.5%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0588
eV/atom
Formation energy
-1.3160
eV/atom
Corrected total energy
-59.6430
eV
Raw total energy
-59.6430
eV

Electronic Structure

Indirect band gap
0.0713
eV
Direct band gap
0.1727
eV
DOS at Fermi level
5.2852
Total magnetisation
0.6782
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

TlCl2 TlBiCl4 Tl3BiCl6

Computed at

2022-02-06 17:47:10.880562

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: agm003371393).

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 agm003371393
data_agm003371393
_cell_length_a     8.19943
_cell_length_b     9.55572
_cell_length_c     10.00359
_cell_angle_alpha  107.94995
_cell_angle_beta   90.00000
_cell_angle_gamma  115.40617
_cell_volume       665.51288
_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 0.27958 0.55915 0.61863 1.00000
  Tl2 Tl 0.31219 0.62437 0.19270 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.68781 0.37563 0.80730 1.00000
  Tl5 Tl 0.72042 0.44085 0.38137 1.00000
  Bi1 Bi 0.74790 0.00000 0.00000 1.00000
  Bi2 Bi 0.25210 1.00000 0.00000 1.00000
  Cl1 Cl 0.00149 0.00297 0.18663 1.00000
  Cl2 Cl 0.10145 0.67033 0.91081 1.00000
  Cl3 Cl 0.56887 0.67033 0.91081 1.00000
  Cl4 Cl 0.10697 0.74294 0.44351 1.00000
  Cl5 Cl 0.63597 0.74294 0.44351 1.00000
  Cl6 Cl 0.49461 0.98922 0.80746 1.00000
  Cl7 Cl 0.50539 0.01078 0.19254 1.00000
  Cl8 Cl 0.89303 0.25706 0.55649 1.00000
  Cl9 Cl 0.36403 0.25706 0.55649 1.00000
  Cl10 Cl 0.89855 0.32967 0.08919 1.00000
  Cl11 Cl 0.43113 0.32967 0.08919 1.00000
  Cl12 Cl 0.99851 0.99703 0.81337 1.00000
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