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Tl2Sn(ClF2)2

Alexandria ALEX

Alex-ID: agm004565619 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Sn(ClF2)2
Alex-ID
agm004565619
Elements
4
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
208.22
ų
Cell a
5.4329
Å
Cell b
6.9130
Å
Cell c
6.9130
Å
α angle
53.45
°
β angle
92.94
°
γ angle
92.94
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Sn(ClF2)2
Tl
2.00 · 22.2%
Sn
1.00 · 11.1%
Cl
2.00 · 22.2%
F
4.00 · 44.4%

Energy & Stability

Energy above hull
0.0189
eV/atom
Formation energy
-2.1749
eV/atom
Corrected total energy
-36.4991
eV
Raw total energy
-36.4991
eV

Electronic Structure

Indirect band gap
3.5450
eV
Direct band gap
3.5928
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D4_261_spg12

Decomposition

Tl2SnF6 Tl2SnCl6

Computed at

2022-06-19 14:06:37.623400

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: agm004565619).

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 agm004565619
data_agm004565619
_cell_length_a     5.43288
_cell_length_b     6.91301
_cell_length_c     6.91301
_cell_angle_alpha  53.44516
_cell_angle_beta   92.94433
_cell_angle_gamma  92.94433
_cell_volume       208.21666
_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 0.14451 0.63776 0.63776 1.00000
  Tl2 Tl 0.85549 0.36224 0.36224 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Cl1 Cl 0.34626 0.18341 0.18341 1.00000
  Cl2 Cl 0.65374 0.81659 0.81659 1.00000
  F1 F 0.25942 0.72019 0.19030 1.00000
  F2 F 0.74058 0.80970 0.27981 1.00000
  F3 F 0.74058 0.27981 0.80970 1.00000
  F4 F 0.25942 0.19030 0.72019 1.00000
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