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Tl(BrCl3)2

Alexandria ALEX

Alex-ID: agm005774889 · Space group: P-1 (#2)

Basic Information

Formula
Tl(BrCl3)2
Alex-ID
agm005774889
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
361.17
ų
Cell a
4.4571
Å
Cell b
9.7885
Å
Cell c
11.5520
Å
α angle
121.83
°
β angle
84.77
°
γ angle
119.86
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(BrCl3)2
Tl
1.00 · 11.1%
Br
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.1490
eV/atom
Formation energy
-0.5494
eV/atom
Corrected total energy
-18.1794
eV
Raw total energy
-18.1794
eV

Electronic Structure

Indirect band gap
0.1723
eV
Direct band gap
0.2861
eV
DOS at Fermi level
2.2233
Total magnetisation
0.9691
μB

Additional Information

Prototype ID

AB2C6_2067_spg2

Decomposition

BrCl TlCl4

Computed at

2023-07-06 21:48:59.764497

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: agm005774889).

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 agm005774889
data_agm005774889
_cell_length_a     4.45706
_cell_length_b     9.78850
_cell_length_c     11.55199
_cell_angle_alpha  121.83080
_cell_angle_beta   84.76587
_cell_angle_gamma  119.85919
_cell_volume       361.17015
_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 0.23319 0.75619 0.99908 1.00000
  Br2 Br 0.76681 0.24381 0.00092 1.00000
  Cl1 Cl 0.07498 0.56943 0.23883 1.00000
  Cl2 Cl 0.92502 0.43057 0.76117 1.00000
  Cl3 Cl 0.87245 0.82882 0.75046 1.00000
  Cl4 Cl 0.70668 0.18958 0.55190 1.00000
  Cl5 Cl 0.29332 0.81042 0.44810 1.00000
  Cl6 Cl 0.12755 0.17118 0.24954 1.00000
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