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Tl7InCl12

Alexandria ALEX

Alex-ID: agm067877972 · Space group: R-3 (#148)

Alexandria Database API

Basic Information

Formula
Tl7InCl12
Alex-ID
agm067877972
Elements
3
Sites
20
Space group
R-3 (#148)
Crystal system
trigonal
Volume
700.43
ų
Cell a
8.9145
Å
Cell b
8.9145
Å
Cell c
8.9145
Å
α angle
94.82
°
β angle
94.82
°
γ angle
94.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl7InCl12
Tl
7.00 · 35.0%
In
1.00 · 5.0%
Cl
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0057
eV/atom
Formation energy
-1.3431
eV/atom
Corrected total energy
-61.2421
eV
Raw total energy
-61.2421
eV

Electronic Structure

Indirect band gap
2.0474
eV
Direct band gap
2.0578
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB7C12_96_spg148

Decomposition

Tl2Cl3 Tl3InCl6

Computed at

2025-02-06 23:55:53

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: agm067877972).

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 agm067877972
data_agm067877972
_cell_length_a     8.91445
_cell_length_b     8.91445
_cell_length_c     8.91445
_cell_angle_alpha  94.82480
_cell_angle_beta   94.82480
_cell_angle_gamma  94.82480
_cell_volume       700.42523
_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 0.53967 0.96254 0.75348 1.00000
  Tl2 Tl 0.24652 0.46033 0.03746 1.00000
  Tl3 Tl 0.03746 0.24652 0.46033 1.00000
  Tl4 Tl 0.50000 0.50000 0.50000 1.00000
  Tl5 Tl 0.96254 0.75348 0.53967 1.00000
  Tl6 Tl 0.75348 0.53967 0.96254 1.00000
  Tl7 Tl 0.46033 0.03746 0.24652 1.00000
  In1 In 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.26458 0.10634 0.94676 1.00000
  Cl2 Cl 0.05324 0.73542 0.89366 1.00000
  Cl3 Cl 0.22445 0.55048 0.39404 1.00000
  Cl4 Cl 0.60596 0.77555 0.44952 1.00000
  Cl5 Cl 0.89366 0.05324 0.73542 1.00000
  Cl6 Cl 0.44952 0.60596 0.77555 1.00000
  Cl7 Cl 0.55048 0.39404 0.22445 1.00000
  Cl8 Cl 0.10634 0.94676 0.26458 1.00000
  Cl9 Cl 0.39404 0.22445 0.55048 1.00000
  Cl10 Cl 0.77555 0.44952 0.60596 1.00000
  Cl11 Cl 0.94676 0.26458 0.10634 1.00000
  Cl12 Cl 0.73542 0.89366 0.05324 1.00000
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