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Tl7(BrCl)4

Alexandria ALEX

Alex-ID: agm005580809 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
Tl7(BrCl)4
Alex-ID
agm005580809
Elements
3
Sites
30
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
1,019.08
ų
Cell a
8.1170
Å
Cell b
11.9172
Å
Cell c
11.9172
Å
α angle
83.34
°
β angle
70.09
°
γ angle
70.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl7(BrCl)4
Tl
14.00 · 46.7%
Br
8.00 · 26.7%
Cl
8.00 · 26.7%

Energy & Stability

Energy above hull
0.0657
eV/atom
Formation energy
-0.9902
eV/atom
Corrected total energy
-86.2465
eV
Raw total energy
-86.2465
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
22.0932
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A4B4C7_7_spg139

Decomposition

Tl2Cl3 TlBr TlCl

Computed at

2023-06-08 17:17:35.326203

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: agm005580809).

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 agm005580809
data_agm005580809
_cell_length_a     8.11695
_cell_length_b     11.91725
_cell_length_c     11.91725
_cell_angle_alpha  83.33998
_cell_angle_beta   70.08932
_cell_angle_gamma  70.08931
_cell_volume       1019.07980
_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 0.62324 0.37676 1.00000
  Tl2 Tl 0.50000 0.37676 0.62324 1.00000
  Tl3 Tl 0.12324 0.37676 0.37676 1.00000
  Tl4 Tl 0.87676 0.62324 0.62324 1.00000
  Tl5 Tl 0.74870 0.00000 1.00000 1.00000
  Tl6 Tl 0.25130 1.00000 0.00000 1.00000
  Tl7 Tl 0.70645 0.58709 0.00000 1.00000
  Tl8 Tl 0.29355 0.41291 1.00000 1.00000
  Tl9 Tl 0.29355 1.00000 0.41291 1.00000
  Tl10 Tl 0.70645 0.00000 0.58709 1.00000
  Tl11 Tl 1.00000 0.26973 0.73027 1.00000
  Tl12 Tl 0.00000 0.73027 0.26973 1.00000
  Tl13 Tl 0.26973 0.73027 0.73027 1.00000
  Tl14 Tl 0.73027 0.26973 0.26973 1.00000
  Br1 Br 0.87286 0.25428 1.00000 1.00000
  Br2 Br 0.12714 0.74572 0.00000 1.00000
  Br3 Br 0.12714 0.00000 0.74572 1.00000
  Br4 Br 0.87286 1.00000 0.25428 1.00000
  Br5 Br 0.50000 0.81471 0.18529 1.00000
  Br6 Br 0.50000 0.18529 0.81471 1.00000
  Br7 Br 0.31471 0.18529 0.18529 1.00000
  Br8 Br 0.68529 0.81471 0.81471 1.00000
  Cl1 Cl 0.10673 0.78655 0.50000 1.00000
  Cl2 Cl 0.39327 0.21345 0.50000 1.00000
  Cl3 Cl 0.39327 0.50000 0.21345 1.00000
  Cl4 Cl 0.10673 0.50000 0.78655 1.00000
  Cl5 Cl 0.89327 0.50000 0.21345 1.00000
  Cl6 Cl 0.60673 0.50000 0.78655 1.00000
  Cl7 Cl 0.60673 0.78655 0.50000 1.00000
  Cl8 Cl 0.89327 0.21345 0.50000 1.00000
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