Navigation

HEAS Data Platform · Materials Science Database

Tl(Br3Cl4)2

Alexandria ALEX

Alex-ID: agm072882604 · Space group: P1 (#1)

Basic Information

Formula
Tl(Br3Cl4)2
Alex-ID
agm072882604
Elements
3
Sites
15
Space group
P1 (#1)
Crystal system
triclinic
Volume
680.48
ų
Cell a
10.7347
Å
Cell b
7.5812
Å
Cell c
9.2334
Å
α angle
109.61
°
β angle
104.53
°
γ angle
78.97
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(Br3Cl4)2
Tl
1.00 · 6.7%
Br
6.00 · 40.0%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0981
eV/atom
Formation energy
-0.4139
eV/atom
Corrected total energy
-28.6423
eV
Raw total energy
-28.6423
eV

Electronic Structure

Indirect band gap
0.4466
eV
Direct band gap
0.5040
eV
DOS at Fermi level
0.5459
Total magnetisation
1.0522
μB

Additional Information

Prototype ID

AB6C8_1316_spg1

Decomposition

BrCl TlCl3 Br

Computed at

2024-10-05 21:44:41.176118

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: agm072882604).

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 agm072882604
data_agm072882604
_cell_length_a     10.73469
_cell_length_b     7.58123
_cell_length_c     9.23336
_cell_angle_alpha  109.60844
_cell_angle_beta   104.52940
_cell_angle_gamma  78.97301
_cell_volume       680.47504
_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 0.05550 0.91216 0.97320 1.00000
  Br1 Br 0.58313 0.70843 0.21344 1.00000
  Br2 Br 0.75258 0.14723 0.68071 1.00000
  Br3 Br 0.16154 0.64844 0.60087 1.00000
  Br4 Br 0.41708 0.28400 0.78235 1.00000
  Br5 Br 0.24541 0.86388 0.32029 1.00000
  Br6 Br 0.83024 0.36114 0.39549 1.00000
  Cl1 Cl 0.85791 0.81675 0.01615 1.00000
  Cl2 Cl 0.11377 0.23655 0.01868 1.00000
  Cl3 Cl 0.24675 0.54781 0.83804 1.00000
  Cl4 Cl 0.41432 0.97824 0.26499 1.00000
  Cl5 Cl 0.92190 0.27089 0.62802 1.00000
  Cl6 Cl 0.74622 0.45329 0.15809 1.00000
  Cl7 Cl 0.58440 0.02475 0.73550 1.00000
  Cl8 Cl 0.06924 0.74645 0.37417 1.00000
Get direct link