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Tl(CuCl3)2

Alexandria ALEX

Alex-ID: agm005659049 · Space group: C2/m (#12)

Basic Information

Formula
Tl(CuCl3)2
Alex-ID
agm005659049
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
249.96
ų
Cell a
3.9312
Å
Cell b
6.6804
Å
Cell c
10.1239
Å
α angle
99.90
°
β angle
90.00
°
γ angle
107.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(CuCl3)2
Tl
1.00 · 11.1%
Cu
2.00 · 22.2%
Cl
6.00 · 66.7%

Energy & Stability

Energy above hull
0.0563
eV/atom
Formation energy
-0.9312
eV/atom
Corrected total energy
-26.5902
eV
Raw total energy
-26.5902
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0038
eV
DOS at Fermi level
6.0547
Total magnetisation
1.0673
μB

Additional Information

Prototype ID

AB2C6_928_spg12

Decomposition

TlCl2 CuCl2

Computed at

2023-07-06 18:34:43.720912

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: agm005659049).

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 agm005659049
data_agm005659049
_cell_length_a     3.93122
_cell_length_b     6.68044
_cell_length_c     10.12393
_cell_angle_alpha  99.89770
_cell_angle_beta   90.00005
_cell_angle_gamma  107.11160
_cell_volume       249.96459
_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 0.50000 1.00000
  Cu1 Cu 0.29575 0.59151 0.78393 1.00000
  Cu2 Cu 0.70425 0.40849 0.21607 1.00000
  Cl1 Cl 0.11476 0.22953 0.73650 1.00000
  Cl2 Cl 0.15201 0.30403 0.12082 1.00000
  Cl3 Cl 0.84799 0.69597 0.87918 1.00000
  Cl4 Cl 0.37345 0.74690 0.58175 1.00000
  Cl5 Cl 0.62655 0.25310 0.41825 1.00000
  Cl6 Cl 0.88524 0.77047 0.26350 1.00000
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