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Cs2SiI5Br

Alexandria ALEX

Alex-ID: agm005167666 · Space group: I4mm (#107)

Basic Information

Formula
Cs2SiI5Br
Alex-ID
agm005167666
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
398.01
ų
Cell a
8.2719
Å
Cell b
8.2719
Å
Cell c
8.2719
Å
α angle
89.38
°
β angle
120.36
°
γ angle
120.36
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SiI5Br
Cs
2.00 · 22.2%
Si
1.00 · 11.1%
I
5.00 · 55.6%
Br
1.00 · 11.1%

Energy & Stability

Energy above hull
0.0865
eV/atom
Formation energy
-0.8639
eV/atom
Corrected total energy
-24.3346
eV
Raw total energy
-24.3346
eV

Electronic Structure

Indirect band gap
0.4351
eV
Direct band gap
0.4351
eV
DOS at Fermi level
-0.1294
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_4_spg107

Decomposition

SiIBr3 SiI4 CsI

Computed at

2023-01-19 13:52:49.667581

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: agm005167666).

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 agm005167666
data_agm005167666
_cell_length_a     8.27188
_cell_length_b     8.27188
_cell_length_c     8.27188
_cell_angle_alpha  89.37640
_cell_angle_beta   120.36069
_cell_angle_gamma  120.36069
_cell_volume       398.01098
_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 0.50000 0.24884 0.74884 1.00000
  Cs2 Cs 0.50000 0.74884 0.24884 1.00000
  Si1 Si 1.00000 0.99642 0.99642 1.00000
  I1 I 0.46481 0.22969 0.22969 1.00000
  I2 I 0.53519 0.76487 0.76487 1.00000
  I3 I 0.00000 0.76487 0.22969 1.00000
  I4 I 0.00000 0.22969 0.76487 1.00000
  I5 I 1.00000 0.22726 0.22726 1.00000
  Br1 Br 1.00000 0.78955 0.78955 1.00000
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