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Tl5(CuCl6)2

Alexandria ALEX

Alex-ID: agm005657581 · Space group: C2/m (#12)

Basic Information

Formula
Tl5(CuCl6)2
Alex-ID
agm005657581
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
546.09
ų
Cell a
7.6836
Å
Cell b
9.0828
Å
Cell c
9.0967
Å
α angle
106.55
°
β angle
90.00
°
γ angle
115.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(CuCl6)2
Tl
5.00 · 26.3%
Cu
2.00 · 10.5%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0739
eV/atom
Formation energy
-1.0601
eV/atom
Corrected total energy
-55.3397
eV
Raw total energy
-55.3397
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0212
eV
DOS at Fermi level
11.1335
Total magnetisation
2.3784
μB

Additional Information

Prototype ID

A2B5C12_4_spg12

Decomposition

TlCl2 Tl(CuCl2)2

Computed at

2023-06-23 04:41:15.420623

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: agm005657581).

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 agm005657581
data_agm005657581
_cell_length_a     7.68363
_cell_length_b     9.08280
_cell_length_c     9.09666
_cell_angle_alpha  106.55216
_cell_angle_beta   90.00001
_cell_angle_gamma  115.02267
_cell_volume       546.08947
_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 0.30109 0.60218 0.63033 1.00000
  Tl2 Tl 0.30958 0.61917 0.15417 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.69042 0.38083 0.84583 1.00000
  Tl5 Tl 0.69891 0.39782 0.36967 1.00000
  Cu1 Cu 0.74402 1.00000 0.00000 1.00000
  Cu2 Cu 0.25598 0.00000 1.00000 1.00000
  Cl1 Cl 0.00295 0.00589 0.18776 1.00000
  Cl2 Cl 0.10223 0.70728 0.92156 1.00000
  Cl3 Cl 0.60505 0.70728 0.92156 1.00000
  Cl4 Cl 0.11281 0.75892 0.42940 1.00000
  Cl5 Cl 0.64611 0.75892 0.42940 1.00000
  Cl6 Cl 0.49815 0.99629 0.81668 1.00000
  Cl7 Cl 0.50185 0.00371 0.18332 1.00000
  Cl8 Cl 0.88719 0.24108 0.57060 1.00000
  Cl9 Cl 0.35389 0.24108 0.57060 1.00000
  Cl10 Cl 0.89777 0.29272 0.07844 1.00000
  Cl11 Cl 0.39495 0.29272 0.07844 1.00000
  Cl12 Cl 0.99705 0.99411 0.81224 1.00000
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