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Tl8Br3Cl4

Alexandria ALEX

Alex-ID: agm005698795 · Space group: C2/m (#12)

Basic Information

Formula
Tl8Br3Cl4
Alex-ID
agm005698795
Elements
3
Sites
15
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
562.27
ų
Cell a
9.2360
Å
Cell b
9.2669
Å
Cell c
9.2669
Å
α angle
89.95
°
β angle
119.93
°
γ angle
119.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl8Br3Cl4
Tl
8.00 · 53.3%
Br
3.00 · 20.0%
Cl
4.00 · 26.7%

Energy & Stability

Energy above hull
0.0742
eV/atom
Formation energy
-0.9707
eV/atom
Corrected total energy
-43.5240
eV
Raw total energy
-43.5240
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0611
eV
DOS at Fermi level
3.7382
Total magnetisation
0.1704
μB

Additional Information

Prototype ID

A3B4C8_5_spg12

Decomposition

TlBr Tl TlCl

Computed at

2023-06-29 18:06:50.287904

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: agm005698795).

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 agm005698795
data_agm005698795
_cell_length_a     9.23600
_cell_length_b     9.26694
_cell_length_c     9.26694
_cell_angle_alpha  89.95085
_cell_angle_beta   119.92961
_cell_angle_gamma  119.92961
_cell_volume       562.27323
_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 0.50644 0.24861 0.24861 1.00000
  Tl2 Tl 0.00000 0.74853 0.25147 1.00000
  Tl3 Tl 0.99207 0.24657 0.24657 1.00000
  Tl4 Tl 0.50000 0.75336 0.24664 1.00000
  Tl5 Tl 0.50000 0.24664 0.75336 1.00000
  Tl6 Tl 0.00793 0.75343 0.75343 1.00000
  Tl7 Tl 1.00000 0.25147 0.74853 1.00000
  Tl8 Tl 0.49356 0.75139 0.75139 1.00000
  Br1 Br 0.50000 0.50000 0.00000 1.00000
  Br2 Br 0.50000 0.00000 0.50000 1.00000
  Br3 Br 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.50000 0.00000 0.00000 1.00000
  Cl2 Cl 0.00000 0.50000 0.00000 1.00000
  Cl3 Cl 0.00000 0.00000 0.00000 1.00000
  Cl4 Cl 0.00000 0.00000 0.50000 1.00000
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