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Rb2SiBrCl5

Alexandria ALEX

Alex-ID: agm005167664 · Space group: I4mm (#107)

Basic Information

Formula
Rb2SiBrCl5
Alex-ID
agm005167664
Elements
4
Sites
9
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
268.19
ų
Cell a
7.2347
Å
Cell b
7.2347
Å
Cell c
7.2347
Å
α angle
90.19
°
β angle
119.89
°
γ angle
119.89
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SiBrCl5
Rb
2.00 · 22.2%
Si
1.00 · 11.1%
Br
1.00 · 11.1%
Cl
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0620
eV/atom
Formation energy
-1.7814
eV/atom
Corrected total energy
-31.3326
eV
Raw total energy
-31.3326
eV

Electronic Structure

Indirect band gap
2.7493
eV
Direct band gap
2.7493
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_4_spg107

Decomposition

RbCl RbBr SiCl4

Computed at

2023-01-19 13:52:48.807595

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: agm005167664).

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 agm005167664
data_agm005167664
_cell_length_a     7.23470
_cell_length_b     7.23470
_cell_length_c     7.23470
_cell_angle_alpha  90.18601
_cell_angle_beta   119.89266
_cell_angle_gamma  119.89266
_cell_volume       268.19322
_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
  Rb1 Rb 0.50000 0.25120 0.75120 1.00000
  Rb2 Rb 0.50000 0.75120 0.25120 1.00000
  Si1 Si 1.00000 0.00409 0.00409 1.00000
  Br1 Br 0.00000 0.76341 0.76341 1.00000
  Cl1 Cl 0.43683 0.22029 0.22029 1.00000
  Cl2 Cl 0.56317 0.78346 0.78346 1.00000
  Cl3 Cl 0.00000 0.78346 0.22029 1.00000
  Cl4 Cl 0.00000 0.22029 0.78346 1.00000
  Cl5 Cl 0.00000 0.22264 0.22264 1.00000
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