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Tl2SnIBr5

Alexandria ALEX

Alex-ID: agm005167697 · Space group: I4mm (#107)

Basic Information

Formula
Tl2SnIBr5
Alex-ID
agm005167697
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
342.03
ų
Cell a
7.9778
Å
Cell b
7.9778
Å
Cell c
7.9778
Å
α angle
85.08
°
β angle
122.88
°
γ angle
122.88
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2SnIBr5
Tl
2.00 · 22.2%
Sn
1.00 · 11.1%
I
1.00 · 11.1%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0163
eV/atom
Formation energy
-0.7052
eV/atom
Corrected total energy
-24.9964
eV
Raw total energy
-24.9964
eV

Electronic Structure

Indirect band gap
0.9822
eV
Direct band gap
0.9861
eV
DOS at Fermi level
-0.0357
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_207_spg107

Decomposition

Tl2SnBr6 SnI4 TlI

Computed at

2023-01-21 05:28:39.240167

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: agm005167697).

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 agm005167697
data_agm005167697
_cell_length_a     7.97780
_cell_length_b     7.97780
_cell_length_c     7.97780
_cell_angle_alpha  85.08205
_cell_angle_beta   122.87886
_cell_angle_gamma  122.87886
_cell_volume       342.03407
_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 0.50000 0.19674 0.69674 1.00000
  Tl2 Tl 0.50000 0.69674 0.19674 1.00000
  Sn1 Sn 0.00000 0.01725 0.01725 1.00000
  I1 I 1.00000 0.77311 0.77311 1.00000
  Br1 Br 0.49351 0.26523 0.26523 1.00000
  Br2 Br 0.50649 0.77172 0.77172 1.00000
  Br3 Br 0.00000 0.77172 0.26524 1.00000
  Br4 Br 0.00000 0.26524 0.77172 1.00000
  Br5 Br 0.00000 0.24228 0.24228 1.00000
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