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Tl(Br4Cl3)2

Alexandria ALEX

Alex-ID: agm072980957 · Space group: R-3 (#148)

Basic Information

Formula
Tl(Br4Cl3)2
Alex-ID
agm072980957
Elements
3
Sites
15
Space group
R-3 (#148)
Crystal system
trigonal
Volume
719.51
ų
Cell a
9.4705
Å
Cell b
9.4705
Å
Cell c
9.4705
Å
α angle
106.35
°
β angle
106.35
°
γ angle
106.35
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(Br4Cl3)2
Tl
1.00 · 6.7%
Br
8.00 · 53.3%
Cl
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1250
eV/atom
Formation energy
-0.3006
eV/atom
Corrected total energy
-27.7819
eV
Raw total energy
-27.7819
eV

Electronic Structure

Indirect band gap
0.4918
eV
Direct band gap
0.5774
eV
DOS at Fermi level
0.2049
Total magnetisation
1.0176
μB

Additional Information

Prototype ID

AB6C8_123_spg148

Decomposition

BrCl TlCl3 Br

Computed at

2024-10-05 17:53:26.047243

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: agm072980957).

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 agm072980957
data_agm072980957
_cell_length_a     9.47046
_cell_length_b     9.47046
_cell_length_c     9.47046
_cell_angle_alpha  106.35274
_cell_angle_beta   106.35274
_cell_angle_gamma  106.35274
_cell_volume       719.51416
_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 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.74981 0.74981 0.74981 1.00000
  Br2 Br 0.25019 0.25019 0.25019 1.00000
  Br3 Br 0.25829 0.48110 0.90069 1.00000
  Br4 Br 0.48110 0.90069 0.25829 1.00000
  Br5 Br 0.90069 0.25829 0.48110 1.00000
  Br6 Br 0.74171 0.51890 0.09931 1.00000
  Br7 Br 0.51890 0.09931 0.74171 1.00000
  Br8 Br 0.09931 0.74171 0.51890 1.00000
  Cl1 Cl 0.81059 0.66174 0.37438 1.00000
  Cl2 Cl 0.66174 0.37438 0.81059 1.00000
  Cl3 Cl 0.37438 0.81059 0.66174 1.00000
  Cl4 Cl 0.18941 0.33826 0.62562 1.00000
  Cl5 Cl 0.33826 0.62562 0.18941 1.00000
  Cl6 Cl 0.62562 0.18941 0.33826 1.00000
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