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Cs2SiBrCl5

Alexandria ALEX

Alex-ID: agm005167668 · Space group: I4mm (#107)

Basic Information

Formula
Cs2SiBrCl5
Alex-ID
agm005167668
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
297.65
ų
Cell a
7.4740
Å
Cell b
7.4740
Å
Cell c
7.4740
Å
α angle
90.96
°
β angle
119.45
°
γ angle
119.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SiBrCl5
Cs
2.00 · 22.2%
Si
1.00 · 11.1%
Br
1.00 · 11.1%
Cl
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0428
eV/atom
Formation energy
-1.8135
eV/atom
Corrected total energy
-31.3991
eV
Raw total energy
-31.3991
eV

Electronic Structure

Indirect band gap
2.8703
eV
Direct band gap
2.8703
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_4_spg107

Decomposition

CsBr Cs3BrCl2 SiCl4

Computed at

2023-01-19 13:52:43.319683

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: agm005167668).

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 agm005167668
data_agm005167668
_cell_length_a     7.47405
_cell_length_b     7.47405
_cell_length_c     7.47405
_cell_angle_alpha  90.96075
_cell_angle_beta   119.44687
_cell_angle_gamma  119.44687
_cell_volume       297.64754
_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 0.25131 0.75131 1.00000
  Cs2 Cs 0.50000 0.75131 0.25131 1.00000
  Si1 Si 1.00000 0.00417 0.00417 1.00000
  Br1 Br 0.00000 0.76872 0.76872 1.00000
  Cl1 Cl 0.42063 0.21218 0.21218 1.00000
  Cl2 Cl 0.57937 0.79155 0.79155 1.00000
  Cl3 Cl 0.00000 0.79154 0.21218 1.00000
  Cl4 Cl 0.00000 0.21218 0.79154 1.00000
  Cl5 Cl 0.00000 0.21709 0.21709 1.00000
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