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CsRb2SrBr5

Alexandria ALEX

Alex-ID: agm005178060 · Space group: Immm (#71)

Basic Information

Formula
CsRb2SrBr5
Alex-ID
agm005178060
Elements
4
Sites
9
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
408.87
ų
Cell a
5.8446
Å
Cell b
8.3231
Å
Cell c
9.8238
Å
α angle
115.06
°
β angle
107.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CsRb2SrBr5
Cs
1.00 · 11.1%
Rb
2.00 · 22.2%
Sr
1.00 · 11.1%
Br
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0359
eV/atom
Formation energy
-1.8626
eV/atom
Corrected total energy
-29.6092
eV
Raw total energy
-29.6092
eV

Electronic Structure

Indirect band gap
3.8177
eV
Direct band gap
3.8477
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D5_208_spg71

Decomposition

Rb6SrBr8 Cs4SrBr6 CsSrBr3

Computed at

2023-01-21 05:17:28.599459

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: agm005178060).

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 agm005178060
data_agm005178060
_cell_length_a     5.84461
_cell_length_b     8.32310
_cell_length_c     9.82375
_cell_angle_alpha  115.06343
_cell_angle_beta   107.30593
_cell_angle_gamma  90.00000
_cell_volume       408.87452
_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 0.00000 0.50000 0.00000 1.00000
  Rb1 Rb 0.20712 0.20712 0.41424 1.00000
  Rb2 Rb 0.79288 0.79288 0.58576 1.00000
  Sr1 Sr 0.50000 0.00000 0.00000 1.00000
  Br1 Br 0.63211 0.88260 0.26422 1.00000
  Br2 Br 0.36789 0.11740 0.73578 1.00000
  Br3 Br 0.36789 0.61838 0.73578 1.00000
  Br4 Br 0.63211 0.38162 0.26422 1.00000
  Br5 Br 0.00000 0.00000 0.00000 1.00000
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