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Rb5(SeI)2

Alexandria ALEX

Alex-ID: agm005564255 · Space group: Cmce (#64)

Alexandria Database API

Basic Information

Formula
Rb5(SeI)2
Alex-ID
agm005564255
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
784.43
ų
Cell a
9.2533
Å
Cell b
9.2788
Å
Cell c
10.2408
Å
α angle
90.00
°
β angle
63.14
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5(SeI)2
Rb
10.00 · 55.6%
Se
4.00 · 22.2%
I
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0497
eV/atom
Formation energy
-1.1769
eV/atom
Corrected total energy
-51.0234
eV
Raw total energy
-51.0234
eV

Electronic Structure

Indirect band gap
0.5711
eV
Direct band gap
0.6239
eV
DOS at Fermi level
-0.5842
Total magnetisation
1.9978
μB

Additional Information

Prototype ID

A2B2C5_59_spg64

Decomposition

RbSe Rb2Se RbI

Computed at

2023-06-03 08:28:38.249264

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: agm005564255).

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 agm005564255
data_agm005564255
_cell_length_a     9.25329
_cell_length_b     9.27883
_cell_length_c     10.24083
_cell_angle_alpha  90.00000
_cell_angle_beta   63.14180
_cell_angle_gamma  90.00000
_cell_volume       784.42567
_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 0.00000 0.00000 0.00000 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
  Rb3 Rb 0.46307 0.16049 0.75125 1.00000
  Rb4 Rb 0.78569 0.83951 0.75125 1.00000
  Rb5 Rb 0.28569 0.66049 0.75125 1.00000
  Rb6 Rb 0.96307 0.33951 0.75125 1.00000
  Rb7 Rb 0.53693 0.83951 0.24875 1.00000
  Rb8 Rb 0.21431 0.16049 0.24875 1.00000
  Rb9 Rb 0.71431 0.33951 0.24875 1.00000
  Rb10 Rb 0.03693 0.66049 0.24875 1.00000
  Se1 Se 0.12792 0.37206 0.00000 1.00000
  Se2 Se 0.87208 0.62794 1.00000 1.00000
  Se3 Se 0.37208 0.87206 1.00000 1.00000
  Se4 Se 0.62792 0.12794 0.00000 1.00000
  I1 I 0.20365 0.00000 0.59269 1.00000
  I2 I 0.70365 0.50000 0.59269 1.00000
  I3 I 0.79635 0.00000 0.40731 1.00000
  I4 I 0.29635 0.50000 0.40731 1.00000
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