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Cs2SiBrCl6

Alexandria ALEX

Alex-ID: agm004472953 · Space group: I4/mmm (#139)

Basic Information

Formula
Cs2SiBrCl6
Alex-ID
agm004472953
Elements
4
Sites
10
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
332.11
ų
Cell a
7.9745
Å
Cell b
7.9745
Å
Cell c
7.6857
Å
α angle
58.75
°
β angle
58.75
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cs2SiBrCl6
Cs
2.00 · 20.0%
Si
1.00 · 10.0%
Br
1.00 · 10.0%
Cl
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1692
eV/atom
Formation energy
-1.6077
eV/atom
Corrected total energy
-32.4090
eV
Raw total energy
-32.4090
eV

Electronic Structure

Indirect band gap
0.2211
eV
Direct band gap
0.4156
eV
DOS at Fermi level
0.0000
Total magnetisation
1.0000
μB

Additional Information

Prototype ID

ABC2D6_241_spg139

Decomposition

CsBrCl CsCl SiCl4

Computed at

2017-09-13 09:57:14

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: agm004472953).

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 agm004472953
data_agm004472953
_cell_length_a     7.97452
_cell_length_b     7.97452
_cell_length_c     7.68569
_cell_angle_alpha  58.74889
_cell_angle_beta   58.74889
_cell_angle_gamma  90.00000
_cell_volume       332.10716
_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 0.75000 0.25000 0.50000 1.00000
  Cs2 Cs 0.25000 0.75000 0.50000 1.00000
  Si1 Si 0.50000 0.50000 0.00000 1.00000
  Br1 Br 0.00000 0.00000 0.00000 1.00000
  Cl1 Cl 0.28057 0.28057 0.43887 1.00000
  Cl2 Cl 0.71943 0.71943 0.56113 1.00000
  Cl3 Cl 0.30284 0.30284 0.00000 1.00000
  Cl4 Cl 0.69716 0.69716 0.00000 1.00000
  Cl5 Cl 0.69716 0.30284 0.00000 1.00000
  Cl6 Cl 0.30284 0.69716 0.00000 1.00000
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