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TlSnBr3

Alexandria ALEX

Alex-ID: agm002201529 · Space group: Cmcm (#63)

Basic Information

Formula
TlSnBr3
Alex-ID
agm002201529
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
352.95
ų
Cell a
4.3850
Å
Cell b
7.5241
Å
Cell c
11.1823
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.93
°

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
0.0019
eV/atom
Formation energy
-0.8134
eV/atom
Corrected total energy
-30.9093
eV
Raw total energy
-30.9093
eV

Electronic Structure

Indirect band gap
1.8231
eV
Direct band gap
1.9794
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_11_spg63

Decomposition

TlSnBr3

Computed at

2018-07-09 11:30:44

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: agm002201529).

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 agm002201529
data_agm002201529
_cell_length_a     4.38504
_cell_length_b     7.52406
_cell_length_c     11.18226
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.93267
_cell_volume       352.94525
_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 0.25287 0.50522 0.75000 1.00000
  Tl2 Tl 0.74713 0.49478 0.25000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
  Br1 Br 0.07345 0.14686 0.25000 1.00000
  Br2 Br 0.92655 0.85314 0.75000 1.00000
  Br3 Br 0.63769 0.27562 0.55501 1.00000
  Br4 Br 0.36231 0.72438 0.44499 1.00000
  Br5 Br 0.63769 0.27562 0.94499 1.00000
  Br6 Br 0.36231 0.72438 0.05501 1.00000
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