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Tl5(InCl6)2

Alexandria ALEX

Alex-ID: agm003371343 · Space group: C2/m (#12)

Basic Information

Formula
Tl5(InCl6)2
Alex-ID
agm003371343
Elements
3
Sites
19
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
643.93
ų
Cell a
7.8224
Å
Cell b
9.4083
Å
Cell c
10.0715
Å
α angle
105.61
°
β angle
90.00
°
γ angle
114.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl5(InCl6)2
Tl
5.00 · 26.3%
In
2.00 · 10.5%
Cl
12.00 · 63.2%

Energy & Stability

Energy above hull
0.0561
eV/atom
Formation energy
-1.3594
eV/atom
Corrected total energy
-58.2446
eV
Raw total energy
-58.2446
eV

Electronic Structure

Indirect band gap
0.0038
eV
Direct band gap
0.0043
eV
DOS at Fermi level
10.6721
Total magnetisation
0.4524
μB

Additional Information

Prototype ID

A2B5C12_71_spg12

Decomposition

TlCl2 Tl3InCl6 InCl3

Computed at

2023-03-24 22:15:59.033325

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: agm003371343).

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 agm003371343
data_agm003371343
_cell_length_a     7.82242
_cell_length_b     9.40825
_cell_length_c     10.07151
_cell_angle_alpha  105.61462
_cell_angle_beta   90.00000
_cell_angle_gamma  114.56474
_cell_volume       643.93091
_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 0.29330 0.58661 0.62476 1.00000
  Tl2 Tl 0.30642 0.61284 0.18373 1.00000
  Tl3 Tl 0.00000 0.00000 0.50000 1.00000
  Tl4 Tl 0.69358 0.38716 0.81627 1.00000
  Tl5 Tl 0.70670 0.41339 0.37524 1.00000
  In1 In 0.75025 0.00000 0.00000 1.00000
  In2 In 0.24975 1.00000 1.00000 1.00000
  Cl1 Cl 0.00008 0.00017 0.17377 1.00000
  Cl2 Cl 0.10878 0.69974 0.92634 1.00000
  Cl3 Cl 0.59096 0.69974 0.92634 1.00000
  Cl4 Cl 0.09498 0.68655 0.44089 1.00000
  Cl5 Cl 0.59157 0.68655 0.44089 1.00000
  Cl6 Cl 0.49849 0.99697 0.82063 1.00000
  Cl7 Cl 0.50151 0.00303 0.17937 1.00000
  Cl8 Cl 0.90502 0.31345 0.55911 1.00000
  Cl9 Cl 0.40843 0.31345 0.55911 1.00000
  Cl10 Cl 0.89122 0.30026 0.07366 1.00000
  Cl11 Cl 0.40904 0.30026 0.07366 1.00000
  Cl12 Cl 0.99992 0.99983 0.82623 1.00000
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