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Tl(SnCl2)4

Alexandria ALEX

Alex-ID: agm006055439 · Space group: C2/m (#12)

Basic Information

Formula
Tl(SnCl2)4
Alex-ID
agm006055439
Elements
3
Sites
13
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
457.68
ų
Cell a
8.9230
Å
Cell b
8.9230
Å
Cell c
8.0069
Å
α angle
105.19
°
β angle
106.72
°
γ angle
120.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl(SnCl2)4
Tl
1.00 · 7.7%
Sn
4.00 · 30.8%
Cl
8.00 · 61.5%

Energy & Stability

Energy above hull
0.1189
eV/atom
Formation energy
-1.2262
eV/atom
Corrected total energy
-44.3485
eV
Raw total energy
-44.3485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5926
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C8_155_spg12

Decomposition

TlSnCl3 SnCl2 Sn

Computed at

2023-08-30 08:45:50.549057

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: agm006055439).

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 agm006055439
data_agm006055439
_cell_length_a     8.92300
_cell_length_b     8.92300
_cell_length_c     8.00685
_cell_angle_alpha  105.18533
_cell_angle_beta   106.72492
_cell_angle_gamma  120.44572
_cell_volume       457.67749
_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 0.50000 0.50000 1.00000
  Sn1 Sn 0.25890 0.25890 1.00000 1.00000
  Sn2 Sn 0.74110 0.74110 0.00000 1.00000
  Sn3 Sn 0.24702 0.75690 0.00392 1.00000
  Sn4 Sn 0.75298 0.24310 0.99608 1.00000
  Cl1 Cl 0.67051 0.99409 0.20818 1.00000
  Cl2 Cl 0.21408 0.53767 0.20818 1.00000
  Cl3 Cl 0.68204 0.54884 0.23089 1.00000
  Cl4 Cl 0.19601 0.00932 0.20533 1.00000
  Cl5 Cl 0.80399 0.99068 0.79467 1.00000
  Cl6 Cl 0.31796 0.45116 0.76911 1.00000
  Cl7 Cl 0.78592 0.46233 0.79182 1.00000
  Cl8 Cl 0.32949 0.00591 0.79183 1.00000
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