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CsSnI2Cl

Alexandria ALEX

Alex-ID: agm074494744 · Space group: P3_1 (#144)

Basic Information

Formula
CsSnI2Cl
Alex-ID
agm074494744
Elements
4
Sites
15
Space group
P3_1 (#144)
Crystal system
trigonal
Volume
680.39
ų
Cell a
8.5899
Å
Cell b
8.5899
Å
Cell c
10.6477
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSnI2Cl
Cs
3.00 · 20.0%
Sn
3.00 · 20.0%
I
6.00 · 40.0%
Cl
3.00 · 20.0%

Energy & Stability

Energy above hull
0.0122
eV/atom
Formation energy
-1.2233
eV/atom
Corrected total energy
-45.9890
eV
Raw total energy
-45.9890
eV

Electronic Structure

Indirect band gap
1.5086
eV
Direct band gap
1.5086
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABCD2_2492_spg1

Decomposition

Cs2Sn(ICl)2 SnI2

Computed at

2025-02-23 05:05:02

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: agm074494744).

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 agm074494744
data_agm074494744
_cell_length_a     8.58987
_cell_length_b     8.58987
_cell_length_c     10.64770
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       680.39186
_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 0.34407 0.02853 0.78218 1.00000
  Cs2 Cs 0.97147 0.31553 0.11552 1.00000
  Cs3 Cs 0.68447 0.65593 0.44885 1.00000
  Sn1 Sn 0.65415 0.62577 0.91359 1.00000
  Sn2 Sn 0.37423 0.02839 0.24693 1.00000
  Sn3 Sn 0.97161 0.34585 0.58026 1.00000
  I1 I 0.18937 0.72362 0.47908 1.00000
  I2 I 0.27638 0.46575 0.81242 1.00000
  I3 I 0.53425 0.81063 0.14575 1.00000
  I4 I 0.03750 0.82180 0.08683 1.00000
  I5 I 0.78430 0.96250 0.75349 1.00000
  I6 I 0.17820 0.21570 0.42016 1.00000
  Cl1 Cl 0.71833 0.25473 0.40366 1.00000
  Cl2 Cl 0.74527 0.46360 0.73700 1.00000
  Cl3 Cl 0.53640 0.28167 0.07033 1.00000
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