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Cs2SnI

Alexandria ALEX

Alex-ID: agm005495637 · Space group: I-42d (#122)

Basic Information

Formula
Cs2SnI
Alex-ID
agm005495637
Elements
3
Sites
8
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
575.57
ų
Cell a
9.0879
Å
Cell b
9.0879
Å
Cell c
9.0879
Å
α angle
111.57
°
β angle
111.57
°
γ angle
105.34
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SnI
Cs
4.00 · 50.0%
Sn
2.00 · 25.0%
I
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5069
eV/atom
Formation energy
-0.4314
eV/atom
Corrected total energy
-17.9826
eV
Raw total energy
-17.9826
eV

Electronic Structure

Indirect band gap
0.5354
eV
Direct band gap
0.6002
eV
DOS at Fermi level
-0.3190
Total magnetisation
6.0036
μB

Additional Information

Prototype ID

ABC2_159_spg122

Decomposition

CsSn CsI

Computed at

2023-03-19 04:33:09.157332

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: agm005495637).

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 agm005495637
data_agm005495637
_cell_length_a     9.08795
_cell_length_b     9.08795
_cell_length_c     9.08795
_cell_angle_alpha  111.57419
_cell_angle_beta   111.57419
_cell_angle_gamma  105.34251
_cell_volume       575.56860
_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 0.62500 0.10871 0.98371 1.00000
  Cs2 Cs 0.12500 0.64129 0.01629 1.00000
  Cs3 Cs 0.89129 0.87500 0.51629 1.00000
  Cs4 Cs 0.35871 0.37500 0.48371 1.00000
  Sn1 Sn 0.50000 0.50000 0.00000 1.00000
  Sn2 Sn 0.75000 0.25000 0.50000 1.00000
  I1 I 0.00000 0.00000 0.00000 1.00000
  I2 I 0.25000 0.75000 0.50000 1.00000
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