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Tl2In2SnBr6

Alexandria ALEX

Alex-ID: agm033140735 · Space group: C2/m (#12)

Alexandria Database API

Basic Information

Formula
Tl2In2SnBr6
Alex-ID
agm033140735
Elements
4
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
432.08
ų
Cell a
7.9691
Å
Cell b
7.9691
Å
Cell c
7.9938
Å
α angle
80.31
°
β angle
99.69
°
γ angle
63.87
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl2In2SnBr6
Tl
2.00 · 18.2%
In
2.00 · 18.2%
Sn
1.00 · 9.1%
Br
6.00 · 54.5%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.7524
eV/atom
Corrected total energy
-32.5887
eV
Raw total energy
-32.5887
eV

Electronic Structure

Indirect band gap
1.8733
eV
Direct band gap
1.8733
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2D6_25_spg12

Decomposition

Tl2SnBr4 InBr

Computed at

2025-01-30 19:17:45

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: agm033140735).

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 agm033140735
data_agm033140735
_cell_length_a     7.96907
_cell_length_b     7.96907
_cell_length_c     7.99377
_cell_angle_alpha  80.31293
_cell_angle_beta   99.68707
_cell_angle_gamma  63.86635
_cell_volume       432.07785
_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 0.34255 0.34255 0.00000 1.00000
  Tl2 Tl 0.65745 0.65745 0.00000 1.00000
  In1 In 0.82150 0.82150 0.50000 1.00000
  In2 In 0.17850 0.17850 0.50000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Br1 Br 0.20136 0.79864 0.74621 1.00000
  Br2 Br 0.61989 0.06400 0.77416 1.00000
  Br3 Br 0.79864 0.20136 0.25379 1.00000
  Br4 Br 0.93600 0.38011 0.77416 1.00000
  Br5 Br 0.38011 0.93600 0.22584 1.00000
  Br6 Br 0.06400 0.61989 0.22584 1.00000
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