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TlSnBr3

Alexandria ALEX

Alex-ID: agm002139089 · Space group: R3c (#161)

Basic Information

Formula
TlSnBr3
Alex-ID
agm002139089
Elements
3
Sites
10
Space group
R3c (#161)
Crystal system
trigonal
Volume
390.39
ų
Cell a
8.1528
Å
Cell b
8.1528
Å
Cell c
8.2555
Å
α angle
60.45
°
β angle
60.45
°
γ angle
59.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSnBr3
Tl
2.00 · 20.0%
Sn
2.00 · 20.0%
Br
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0043
eV/atom
Formation energy
-0.8109
eV/atom
Corrected total energy
-30.8849
eV
Raw total energy
-30.8849
eV

Electronic Structure

Indirect band gap
1.6706
eV
Direct band gap
1.6706
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6_spg140

Decomposition

TlSnBr3

Computed at

2018-06-03 22:09:48

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: agm002139089).

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 agm002139089
data_agm002139089
_cell_length_a     8.15279
_cell_length_b     8.15278
_cell_length_c     8.25548
_cell_angle_alpha  60.44826
_cell_angle_beta   60.44802
_cell_angle_gamma  59.92614
_cell_volume       390.39311
_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 0.70926 0.70966 0.87170 1.00000
  Tl2 Tl 0.20966 0.20926 0.37170 1.00000
  Sn1 Sn 0.00255 0.00259 0.99255 1.00000
  Sn2 Sn 0.50259 0.50255 0.49255 1.00000
  Br1 Br 0.77960 0.14241 0.74009 1.00000
  Br2 Br 0.14225 0.33735 0.74083 1.00000
  Br3 Br 0.33799 0.77934 0.74033 1.00000
  Br4 Br 0.83735 0.64225 0.24083 1.00000
  Br5 Br 0.27934 0.83799 0.24033 1.00000
  Br6 Br 0.64241 0.27960 0.24009 1.00000
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