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Tl5CuCl6

Alexandria ALEX

Alex-ID: agm006135232 · Space group: C2/m (#12)

Basic Information

Formula
Tl5CuCl6
Alex-ID
agm006135232
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
403.34
ų
Cell a
7.7624
Å
Cell b
8.1936
Å
Cell c
7.6147
Å
α angle
82.65
°
β angle
59.36
°
γ angle
75.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5CuCl6
Tl
5.00 · 41.7%
Cu
1.00 · 8.3%
Cl
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0375
eV/atom
Formation energy
-1.1770
eV/atom
Corrected total energy
-37.6386
eV
Raw total energy
-37.6386
eV

Electronic Structure

Indirect band gap
1.9790
eV
Direct band gap
1.9866
eV
DOS at Fermi level
0.0000
Total magnetisation
0.1672
μB

Additional Information

Prototype ID

AB5C6_66_spg12

Decomposition

Tl(CuCl2)2 Cu TlCl

Computed at

2023-08-24 12:55:46.449914

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: agm006135232).

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 agm006135232
data_agm006135232
_cell_length_a     7.76237
_cell_length_b     8.19356
_cell_length_c     7.61475
_cell_angle_alpha  82.65080
_cell_angle_beta   59.35658
_cell_angle_gamma  75.46524
_cell_volume       403.34265
_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 0.84946 0.50000 0.30108 1.00000
  Tl2 Tl 0.68944 1.00000 0.62112 1.00000
  Tl3 Tl 0.50000 0.50000 0.00000 1.00000
  Tl4 Tl 0.31056 0.00000 0.37888 1.00000
  Tl5 Tl 0.15054 0.50000 0.69892 1.00000
  Cu1 Cu 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.47024 0.71390 0.63672 1.00000
  Cl2 Cl 0.89304 0.28610 0.63672 1.00000
  Cl3 Cl 0.20050 0.13641 0.00000 1.00000
  Cl4 Cl 0.79950 0.86359 1.00000 1.00000
  Cl5 Cl 0.10696 0.71390 0.36328 1.00000
  Cl6 Cl 0.52976 0.28610 0.36328 1.00000
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