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Rb5Si(Se2Br)2

Alexandria ALEX

Alex-ID: agm004680337 · Space group: Amm2 (#38)

Basic Information

Formula
Rb5Si(Se2Br)2
Alex-ID
agm004680337
Elements
4
Sites
12
Space group
Amm2 (#38)
Crystal system
orthorhombic
Volume
488.07
ų
Cell a
8.2940
Å
Cell b
7.0369
Å
Cell c
10.3509
Å
α angle
90.00
°
β angle
90.00
°
γ angle
126.11
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5Si(Se2Br)2
Rb
5.00 · 41.7%
Si
1.00 · 8.3%
Se
4.00 · 33.3%
Br
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0834
eV/atom
Formation energy
-1.1548
eV/atom
Corrected total energy
-41.4263
eV
Raw total energy
-41.4263
eV

Electronic Structure

Indirect band gap
0.5964
eV
Direct band gap
0.6115
eV
DOS at Fermi level
-0.5566
Total magnetisation
1.0414
μB

Additional Information

Prototype ID

AB2C4D5_34_spg38

Decomposition

Rb2SiSe3 Rb4SiSe4 RbBr Rb2Se3

Computed at

2022-06-22 22:19:25.399217

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: agm004680337).

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 agm004680337
data_agm004680337
_cell_length_a     8.29404
_cell_length_b     7.03689
_cell_length_c     10.35088
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  126.10915
_cell_volume       488.06712
_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 0.11261 0.40574 0.23689 1.00000
  Rb2 Rb 0.44047 0.00000 0.50000 1.00000
  Rb3 Rb 0.11261 0.40574 0.76311 1.00000
  Rb4 Rb 0.70686 0.59426 0.76311 1.00000
  Rb5 Rb 0.70686 0.59426 0.23689 1.00000
  Si1 Si 0.42366 1.00000 0.00000 1.00000
  Se1 Se 0.57324 1.00000 0.18280 1.00000
  Se2 Se 0.57324 1.00000 0.81720 1.00000
  Se3 Se 0.35026 0.27224 0.00000 1.00000
  Se4 Se 0.07802 0.72776 0.00000 1.00000
  Br1 Br 0.93740 0.54698 0.50000 1.00000
  Br2 Br 0.39042 0.45302 0.50000 1.00000
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