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Tl2Sn(IBr)2

Alexandria ALEX

Alex-ID: agm024951106 · Space group: C2/m (#12)

Basic Information

Formula
Tl2Sn(IBr)2
Alex-ID
agm024951106
Elements
4
Sites
7
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
278.07
ų
Cell a
8.7680
Å
Cell b
8.7680
Å
Cell c
7.9750
Å
α angle
67.98
°
β angle
112.02
°
γ angle
150.53
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2Sn(IBr)2
Tl
2.00 · 28.6%
Sn
1.00 · 14.3%
I
2.00 · 28.6%
Br
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0277
eV/atom
Formation energy
-0.6870
eV/atom
Corrected total energy
-19.9906
eV
Raw total energy
-19.9906
eV

Electronic Structure

Indirect band gap
1.7723
eV
Direct band gap
1.8383
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D2_66_spg71

Decomposition

TlSnBr3 SnI2 TlI

Computed at

2025-04-30 01:57:26

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: agm024951106).

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 agm024951106
data_agm024951106
_cell_length_a     8.76797
_cell_length_b     8.76797
_cell_length_c     7.97501
_cell_angle_alpha  67.98276
_cell_angle_beta   112.01724
_cell_angle_gamma  150.52671
_cell_volume       278.06938
_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 0.86057 0.13943 0.91141 1.00000
  Tl2 Tl 0.13943 0.86057 0.08859 1.00000
  Sn1 Sn 0.00000 0.00000 0.50000 1.00000
  I1 I 0.79862 0.20138 0.28035 1.00000
  I2 I 0.20138 0.79862 0.71965 1.00000
  Br1 Br 0.48685 0.51315 0.74600 1.00000
  Br2 Br 0.51315 0.48685 0.25400 1.00000
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