Navigation

HEAS Data Platform · Materials Science Database

Cs3SnI5

Alexandria ALEX

Alex-ID: agm003566232 · Space group: I4/mcm (#140)

Basic Information

Formula
Cs3SnI5
Alex-ID
agm003566232
Elements
3
Sites
18
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
989.15
ų
Cell a
10.3652
Å
Cell b
10.3652
Å
Cell c
11.7679
Å
α angle
116.13
°
β angle
116.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs3SnI5
Cs
6.00 · 33.3%
Sn
2.00 · 11.1%
I
10.00 · 55.6%

Energy & Stability

Energy above hull
0.0691
eV/atom
Formation energy
-1.1555
eV/atom
Corrected total energy
-49.4441
eV
Raw total energy
-49.4441
eV

Electronic Structure

Indirect band gap
2.4550
eV
Direct band gap
2.5320
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3C5_23_spg140

Decomposition

CsSnI3 Cs4SnI6

Computed at

2022-03-25 07:15:57.851918

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: agm003566232).

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 agm003566232
data_agm003566232
_cell_length_a     10.36519
_cell_length_b     10.36519
_cell_length_c     11.76793
_cell_angle_alpha  116.12938
_cell_angle_beta   116.12938
_cell_angle_gamma  90.00000
_cell_volume       989.15471
_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 0.65407 0.15407 1.00000 1.00000
  Cs2 Cs 0.34593 0.84593 0.00000 1.00000
  Cs3 Cs 0.84593 0.65407 1.00000 1.00000
  Cs4 Cs 0.15407 0.34593 0.00000 1.00000
  Cs5 Cs 0.25000 0.25000 0.50000 1.00000
  Cs6 Cs 0.75000 0.75000 0.50000 1.00000
  Sn1 Sn 0.75000 0.25000 0.50000 1.00000
  Sn2 Sn 0.25000 0.75000 0.50000 1.00000
  I1 I 0.01548 0.51548 0.70943 1.00000
  I2 I 0.69395 0.19395 0.70943 1.00000
  I3 I 0.19395 0.01548 0.70943 1.00000
  I4 I 0.51548 0.69395 0.70943 1.00000
  I5 I 0.98452 0.48452 0.29057 1.00000
  I6 I 0.30605 0.80605 0.29057 1.00000
  I7 I 0.80605 0.98452 0.29057 1.00000
  I8 I 0.48452 0.30605 0.29057 1.00000
  I9 I 0.50000 0.50000 0.00000 1.00000
  I10 I 0.00000 0.00000 0.00000 1.00000
Get direct link