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Rb2SeBr5

Alexandria ALEX

Alex-ID: agm003468751 · Space group: I4mm (#107)

Basic Information

Formula
Rb2SeBr5
Alex-ID
agm003468751
Elements
3
Sites
8
Space group
I4mm (#107)
Crystal system
tetragonal
Volume
314.23
ų
Cell a
7.8624
Å
Cell b
7.8623
Å
Cell c
7.5334
Å
α angle
121.46
°
β angle
121.46
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SeBr5
Rb
2.00 · 25.0%
Se
1.00 · 12.5%
Br
5.00 · 62.5%

Energy & Stability

Energy above hull
0.0791
eV/atom
Formation energy
-0.9038
eV/atom
Corrected total energy
-21.0207
eV
Raw total energy
-21.0207
eV

Electronic Structure

Indirect band gap
0.4353
eV
Direct band gap
0.6485
eV
DOS at Fermi level
-0.0976
Total magnetisation
1.0061
μB

Additional Information

Prototype ID

AB2C5_193_spg107

Decomposition

Rb2SeBr6 Se RbBr

Computed at

2022-05-02 20:24:38.781308

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: agm003468751).

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 agm003468751
data_agm003468751
_cell_length_a     7.86236
_cell_length_b     7.86230
_cell_length_c     7.53339
_cell_angle_alpha  121.46010
_cell_angle_beta   121.45528
_cell_angle_gamma  90.00034
_cell_volume       314.22664
_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 0.25543 0.75544 0.51084 1.00000
  Rb2 Rb 0.75541 0.25541 0.51084 1.00000
  Se1 Se 0.00114 0.00115 0.00228 1.00000
  Br1 Br 0.77743 0.24505 0.02246 1.00000
  Br2 Br 0.24509 0.24510 0.02266 1.00000
  Br3 Br 0.77745 0.77745 0.02243 1.00000
  Br4 Br 0.24495 0.77731 0.02224 1.00000
  Br5 Br 0.72010 0.72010 0.44024 1.00000
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