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CsTl(SnI3)2

Alexandria ALEX

Alex-ID: agm062225762 · Space group: R3 (#146)

Basic Information

Formula
CsTl(SnI3)2
Alex-ID
agm062225762
Elements
4
Sites
10
Space group
R3 (#146)
Crystal system
trigonal
Volume
478.12
ų
Cell a
8.8574
Å
Cell b
8.8574
Å
Cell c
8.8574
Å
α angle
58.82
°
β angle
58.82
°
γ angle
58.82
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsTl(SnI3)2
Cs
1.00 · 10.0%
Tl
1.00 · 10.0%
Sn
2.00 · 20.0%
I
6.00 · 60.0%

Energy & Stability

Energy above hull
0.0155
eV/atom
Formation energy
-0.7440
eV/atom
Corrected total energy
-27.9696
eV
Raw total energy
-27.9696
eV

Electronic Structure

Indirect band gap
0.9751
eV
Direct band gap
0.9751
eV
DOS at Fermi level
-0.0025
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D6_223_spg8

Decomposition

CsSnI3 TlI SnI2

Computed at

2025-03-07 13:41:13

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: agm062225762).

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 agm062225762
data_agm062225762
_cell_length_a     8.85739
_cell_length_b     8.85739
_cell_length_c     8.85739
_cell_angle_alpha  58.81976
_cell_angle_beta   58.81976
_cell_angle_gamma  58.81976
_cell_volume       478.12068
_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
  Cs1 Cs 0.27876 0.27876 0.27876 1.00000
  Tl1 Tl 0.81021 0.81021 0.81021 1.00000
  Sn1 Sn 0.50959 0.50959 0.50959 1.00000
  Sn2 Sn 0.01643 0.01643 0.01643 1.00000
  I1 I 0.81951 0.70234 0.25087 1.00000
  I2 I 0.70234 0.25087 0.81951 1.00000
  I3 I 0.25087 0.81951 0.70234 1.00000
  I4 I 0.16638 0.35473 0.75850 1.00000
  I5 I 0.35473 0.75850 0.16638 1.00000
  I6 I 0.75850 0.16638 0.35473 1.00000
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