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TlSnBr5

Alexandria ALEX

Alex-ID: agm005752689 · Space group: C2/c (#15)

Basic Information

Formula
TlSnBr5
Alex-ID
agm005752689
Elements
3
Sites
14
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
527.05
ų
Cell a
7.6319
Å
Cell b
7.6319
Å
Cell c
25.1215
Å
α angle
120.88
°
β angle
120.88
°
γ angle
112.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSnBr5
Tl
2.00 · 14.3%
Sn
2.00 · 14.3%
Br
10.00 · 71.4%

Energy & Stability

Energy above hull
0.0531
eV/atom
Formation energy
-0.6756
eV/atom
Corrected total energy
-38.9259
eV
Raw total energy
-38.9259
eV

Electronic Structure

Indirect band gap
1.5003
eV
Direct band gap
1.5003
eV
DOS at Fermi level
-0.0003
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC5_793_spg9

Decomposition

Tl2SnBr6 SnBr4

Computed at

2023-07-14 01:28:20.499509

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: agm005752689).

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 agm005752689
data_agm005752689
_cell_length_a     7.63190
_cell_length_b     7.63190
_cell_length_c     25.12147
_cell_angle_alpha  120.88449
_cell_angle_beta   120.88445
_cell_angle_gamma  112.26791
_cell_volume       527.05464
_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 0.13703 0.36297 0.25000 1.00000
  Tl2 Tl 0.86297 0.63703 0.75000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.50000 0.50000 0.50000 1.00000
  Br1 Br 0.84970 0.71346 0.02672 1.00000
  Br2 Br 0.11153 0.47127 0.39448 1.00000
  Br3 Br 0.21346 0.34970 0.52672 1.00000
  Br4 Br 0.84536 0.65464 0.25000 1.00000
  Br5 Br 0.02873 0.38847 0.10552 1.00000
  Br6 Br 0.97127 0.61153 0.89448 1.00000
  Br7 Br 0.15464 0.34536 0.75000 1.00000
  Br8 Br 0.78654 0.65030 0.47328 1.00000
  Br9 Br 0.88847 0.52873 0.60552 1.00000
  Br10 Br 0.15030 0.28654 0.97328 1.00000
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