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TlSnI3

Alexandria ALEX

Alex-ID: agm002189115 · Space group: Cmcm (#63)

Basic Information

Formula
TlSnI3
Alex-ID
agm002189115
Elements
3
Sites
10
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
418.83
ų
Cell a
4.6290
Å
Cell b
7.9585
Å
Cell c
11.8824
Å
α angle
90.00
°
β angle
90.00
°
γ angle
106.90
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
TlSnI3
I
6.00 · 60.0%
Tl
2.00 · 20.0%
Sn
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0089
eV/atom
Formation energy
-0.5636
eV/atom
Corrected total energy
-27.6745
eV
Raw total energy
-27.6745
eV

Electronic Structure

Indirect band gap
1.6346
eV
Direct band gap
1.6930
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_11_spg63

Decomposition

SnI2 TlI

Computed at

2018-06-10 02:01:14

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: agm002189115).

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 agm002189115
data_agm002189115
_cell_length_a     4.62899
_cell_length_b     7.95849
_cell_length_c     11.88241
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  106.90276
_cell_volume       418.83489
_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
  I1 I 0.07603 0.15172 0.25000 1.00000
  I2 I 0.92397 0.84828 0.75000 1.00000
  I3 I 0.63946 0.27916 0.55630 1.00000
  I4 I 0.36054 0.72084 0.44370 1.00000
  I5 I 0.63946 0.27916 0.94370 1.00000
  I6 I 0.36054 0.72084 0.05630 1.00000
  Tl1 Tl 0.25141 0.50294 0.75000 1.00000
  Tl2 Tl 0.74859 0.49706 0.25000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.00000 0.50000 1.00000
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