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Tl3Sn2I7

Alexandria ALEX

Alex-ID: agm101463555 · Space group: C2 (#5)

Basic Information

Formula
Tl3Sn2I7
Alex-ID
agm101463555
Elements
3
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
653.98
ų
Cell a
7.8778
Å
Cell b
7.9600
Å
Cell c
12.8759
Å
α angle
71.44
°
β angle
72.10
°
γ angle
60.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Tl3Sn2I7
Tl
3.00 · 25.0%
Sn
2.00 · 16.7%
I
7.00 · 58.3%

Energy & Stability

Energy above hull
0.0970
eV/atom
Formation energy
-0.4909
eV/atom
Corrected total energy
-31.8466
eV
Raw total energy
-31.8466
eV

Electronic Structure

Indirect band gap
2.1455
eV
Direct band gap
2.1555
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C7_319_spg12

Decomposition

SnI2 TlI

Computed at

2025-05-17 14:28:32

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: agm101463555).

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 agm101463555
data_agm101463555
_cell_length_a     7.87777
_cell_length_b     7.96000
_cell_length_c     12.87591
_cell_angle_alpha  71.44388
_cell_angle_beta   72.09729
_cell_angle_gamma  60.33083
_cell_volume       653.98314
_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 0.01327 0.99995 0.00004 1.00000
  Tl2 Tl 0.94341 0.83283 0.36452 1.00000
  Tl3 Tl 0.14227 0.16666 0.63580 1.00000
  Sn1 Sn 0.69614 0.67734 0.95490 1.00000
  Sn2 Sn 0.32781 0.32283 0.04502 1.00000
  I1 I 0.27698 0.50057 0.49989 1.00000
  I2 I 0.96113 0.57609 0.18521 1.00000
  I3 I 0.31046 0.94443 0.18157 1.00000
  I4 I 0.59954 0.29421 0.17278 1.00000
  I5 I 0.06787 0.70546 0.82719 1.00000
  I6 I 0.72330 0.42398 0.81486 1.00000
  I7 I 0.43780 0.05566 0.81823 1.00000
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