Navigation

HEAS Data Platform · Materials Science Database

Rb(Bi2Se3)2

Alexandria ALEX

Alex-ID: agm006074635 · Space group: Cmcm (#63)

Alexandria Database API

Basic Information

Formula
Rb(Bi2Se3)2
Alex-ID
agm006074635
Elements
3
Sites
22
Space group
Cmcm (#63)
Crystal system
orthorhombic
Volume
692.40
ų
Cell a
4.4784
Å
Cell b
7.3816
Å
Cell c
21.9811
Å
α angle
90.00
°
β angle
90.00
°
γ angle
107.66
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Bi2Se3)2
Rb
2.00 · 9.1%
Bi
8.00 · 36.4%
Se
12.00 · 54.5%

Energy & Stability

Energy above hull
0.0484
eV/atom
Formation energy
-0.4874
eV/atom
Corrected total energy
-85.5918
eV
Raw total energy
-85.5918
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0189
eV
DOS at Fermi level
3.1603
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_36_spg63

Decomposition

RbBi3Se5 Bi2Se3 Bi

Computed at

2023-10-08 15:02:28

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: agm006074635).

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 agm006074635
data_agm006074635
_cell_length_a     4.47840
_cell_length_b     7.38159
_cell_length_c     21.98107
_cell_angle_alpha  90.00001
_cell_angle_beta   90.00000
_cell_angle_gamma  107.65887
_cell_volume       692.40333
_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 0.65184 0.30368 0.25000 1.00000
  Rb2 Rb 0.34816 0.69632 0.75000 1.00000
  Bi1 Bi 0.86432 0.72865 0.54010 1.00000
  Bi2 Bi 0.40548 0.81095 0.13390 1.00000
  Bi3 Bi 0.13568 0.27135 0.45990 1.00000
  Bi4 Bi 0.59452 0.18905 0.86610 1.00000
  Bi5 Bi 0.86432 0.72865 0.95990 1.00000
  Bi6 Bi 0.13568 0.27135 0.04010 1.00000
  Bi7 Bi 0.59452 0.18905 0.63390 1.00000
  Bi8 Bi 0.40548 0.81095 0.36610 1.00000
  Se1 Se 0.50000 0.00000 0.00000 1.00000
  Se2 Se 0.50000 0.00000 0.50000 1.00000
  Se3 Se 0.02955 0.05911 0.34673 1.00000
  Se4 Se 0.97045 0.94089 0.65327 1.00000
  Se5 Se 0.97045 0.94089 0.84673 1.00000
  Se6 Se 0.02955 0.05911 0.15327 1.00000
  Se7 Se 0.75831 0.51661 0.41796 1.00000
  Se8 Se 0.24169 0.48339 0.58204 1.00000
  Se9 Se 0.24169 0.48339 0.91796 1.00000
  Se10 Se 0.75831 0.51661 0.08204 1.00000
  Se11 Se 0.32925 0.65851 0.25000 1.00000
  Se12 Se 0.67075 0.34149 0.75000 1.00000
Get direct link