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TlSnBr4

Alexandria ALEX

Alex-ID: agm003733802 · Space group: C2/c (#15)

Basic Information

Formula
TlSnBr4
Alex-ID
agm003733802
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
443.04
ų
Cell a
8.3684
Å
Cell b
6.9522
Å
Cell c
9.1826
Å
α angle
107.38
°
β angle
112.91
°
γ angle
100.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSnBr4
Tl
2.00 · 16.7%
Sn
2.00 · 16.7%
Br
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0885
eV/atom
Formation energy
-0.6781
eV/atom
Corrected total energy
-34.2581
eV
Raw total energy
-34.2581
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0234
eV
DOS at Fermi level
10.0471
Total magnetisation
-0.0008
μB

Additional Information

Prototype ID

ABC4_1240_spg15

Decomposition

Tl2SnBr6 SnBr2

Computed at

2022-04-18 07:26:42.777424

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: agm003733802).

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 agm003733802
data_agm003733802
_cell_length_a     8.36839
_cell_length_b     6.95220
_cell_length_c     9.18262
_cell_angle_alpha  107.38038
_cell_angle_beta   112.91328
_cell_angle_gamma  100.09102
_cell_volume       443.03723
_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 0.36034 0.61034 0.22069 1.00000
  Tl2 Tl 0.63966 0.38966 0.77931 1.00000
  Sn1 Sn 0.08285 0.83285 0.66569 1.00000
  Sn2 Sn 0.91715 0.16715 0.33431 1.00000
  Br1 Br 0.95075 0.27971 0.08965 1.00000
  Br2 Br 0.63889 0.80994 0.08965 1.00000
  Br3 Br 0.27216 0.55115 0.59399 1.00000
  Br4 Br 0.72784 0.44885 0.40601 1.00000
  Br5 Br 0.17817 0.95716 0.40601 1.00000
  Br6 Br 0.36111 0.19006 0.91035 1.00000
  Br7 Br 0.82183 0.04284 0.59399 1.00000
  Br8 Br 0.04925 0.72029 0.91035 1.00000
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