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Cs2KSnI5

Alexandria ALEX

Alex-ID: agm005155659 · Space group: Cmc2_1 (#36)

Basic Information

Formula
Cs2KSnI5
Alex-ID
agm005155659
Elements
4
Sites
18
Space group
Cmc2_1 (#36)
Crystal system
orthorhombic
Volume
929.42
ų
Cell a
5.4415
Å
Cell b
11.1159
Å
Cell c
15.8476
Å
α angle
90.00
°
β angle
90.00
°
γ angle
104.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2KSnI5
Cs
4.00 · 22.2%
K
2.00 · 11.1%
Sn
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0314
eV/atom
Formation energy
-1.1733
eV/atom
Corrected total energy
-50.2569
eV
Raw total energy
-50.2569
eV

Electronic Structure

Indirect band gap
2.0723
eV
Direct band gap
2.2509
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_216_spg36

Decomposition

K6SnI8 CsSnI3 Cs4SnI6

Computed at

2023-01-09 10:44:19.592601

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: agm005155659).

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 agm005155659
data_agm005155659
_cell_length_a     5.44152
_cell_length_b     11.11587
_cell_length_c     15.84764
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  104.16785
_cell_volume       929.42196
_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 0.85304 0.70608 0.80951 1.00000
  Cs2 Cs 0.10954 0.21907 0.68930 1.00000
  Cs3 Cs 0.14696 0.29392 0.30951 1.00000
  Cs4 Cs 0.89046 0.78093 0.18930 1.00000
  K1 K 0.78743 0.57487 0.52042 1.00000
  K2 K 0.21257 0.42513 0.02042 1.00000
  Sn1 Sn 0.52809 0.05617 0.94945 1.00000
  Sn2 Sn 0.47191 0.94383 0.44945 1.00000
  I1 I 0.38023 0.76045 0.99901 1.00000
  I2 I 0.66639 0.33279 0.87787 1.00000
  I3 I 0.48618 0.97236 0.76687 1.00000
  I4 I 0.28327 0.56655 0.66388 1.00000
  I5 I 0.95253 0.90506 0.54766 1.00000
  I6 I 0.61977 0.23955 0.49901 1.00000
  I7 I 0.33361 0.66721 0.37787 1.00000
  I8 I 0.51382 0.02764 0.26687 1.00000
  I9 I 0.71673 0.43345 0.16388 1.00000
  I10 I 0.04747 0.09494 0.04766 1.00000
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