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CsSnI3

Alexandria ALEX

Alex-ID: agm005273148 · Space group: Pnma (#62)

Basic Information

Formula
CsSnI3
Alex-ID
agm005273148
Elements
3
Sites
20
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
968.30
ų
Cell a
8.9349
Å
Cell b
8.6590
Å
Cell c
12.5156
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsSnI3
Cs
4.00 · 20.0%
Sn
4.00 · 20.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-0.9466
eV/atom
Corrected total energy
-56.9707
eV
Raw total energy
-56.9707
eV

Electronic Structure

Indirect band gap
0.8171
eV
Direct band gap
0.8171
eV
DOS at Fermi level
-0.0149
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC3_6984_spg63

Decomposition

CsSnI3

Computed at

2023-05-08 15:14:16.414788

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: agm005273148).

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 agm005273148
data_agm005273148
_cell_length_a     8.93493
_cell_length_b     8.65899
_cell_length_c     12.51556
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       968.29694
_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 0.93977 0.98226 0.75000 1.00000
  Cs2 Cs 0.43977 0.51774 0.75000 1.00000
  Cs3 Cs 0.06023 0.01774 0.25000 1.00000
  Cs4 Cs 0.56023 0.48226 0.25000 1.00000
  Sn1 Sn 0.50000 0.00000 0.00000 1.00000
  Sn2 Sn 0.00000 0.50000 0.50000 1.00000
  Sn3 Sn 0.00000 0.50000 0.00000 1.00000
  Sn4 Sn 0.50000 0.00000 0.50000 1.00000
  I1 I 0.70635 0.70416 0.96865 1.00000
  I2 I 0.29365 0.29584 0.46865 1.00000
  I3 I 0.70635 0.70416 0.53135 1.00000
  I4 I 0.29365 0.29584 0.03135 1.00000
  I5 I 0.49644 0.93792 0.25000 1.00000
  I6 I 0.20635 0.79584 0.53135 1.00000
  I7 I 0.00356 0.43792 0.75000 1.00000
  I8 I 0.79365 0.20416 0.46865 1.00000
  I9 I 0.79365 0.20416 0.03135 1.00000
  I10 I 0.50356 0.06208 0.75000 1.00000
  I11 I 0.99644 0.56208 0.25000 1.00000
  I12 I 0.20635 0.79584 0.96865 1.00000
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