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Rb3Sn5Bi2

Alexandria ALEX

Alex-ID: agm003344201 · Space group: Ibam (#72)

Basic Information

Formula
Rb3Sn5Bi2
Alex-ID
agm003344201
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
775.76
ų
Cell a
7.3455
Å
Cell b
10.9518
Å
Cell c
10.9518
Å
α angle
77.07
°
β angle
70.41
°
γ angle
70.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Sn5Bi2
Rb
6.00 · 30.0%
Sn
10.00 · 50.0%
Bi
4.00 · 20.0%

Energy & Stability

Energy above hull
0.0699
eV/atom
Formation energy
-0.1765
eV/atom
Corrected total energy
-64.8877
eV
Raw total energy
-64.8876
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0226
eV
DOS at Fermi level
5.8627
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_91_spg72

Decomposition

Rb2SnBi Rb4Sn23 RbBi2

Computed at

2022-02-02 12:59:28.492795

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: agm003344201).

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 agm003344201
data_agm003344201
_cell_length_a     7.34553
_cell_length_b     10.95176
_cell_length_c     10.95176
_cell_angle_alpha  77.06524
_cell_angle_beta   70.40569
_cell_angle_gamma  70.40566
_cell_volume       775.76441
_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 0.25000 0.00000 0.00000 1.00000
  Rb2 Rb 0.75000 0.00000 0.00000 1.00000
  Rb3 Rb 0.38462 0.37923 0.85152 1.00000
  Rb4 Rb 0.61538 0.62077 0.14848 1.00000
  Rb5 Rb 0.88462 0.85152 0.37923 1.00000
  Rb6 Rb 0.11538 0.14848 0.62077 1.00000
  Sn1 Sn 0.25000 0.50000 0.50000 1.00000
  Sn2 Sn 0.75000 0.50000 0.50000 1.00000
  Sn3 Sn 0.50634 0.74366 0.74366 1.00000
  Sn4 Sn 0.99366 0.25634 0.25634 1.00000
  Sn5 Sn 0.49366 0.25634 0.25634 1.00000
  Sn6 Sn 0.00634 0.74366 0.74366 1.00000
  Sn7 Sn 0.12169 0.49717 0.25945 1.00000
  Sn8 Sn 0.87831 0.50283 0.74055 1.00000
  Sn9 Sn 0.62169 0.25945 0.49717 1.00000
  Sn10 Sn 0.37831 0.74055 0.50283 1.00000
  Bi1 Bi 0.15615 0.68912 0.99858 1.00000
  Bi2 Bi 0.84385 0.31088 0.00142 1.00000
  Bi3 Bi 0.65615 0.99858 0.68912 1.00000
  Bi4 Bi 0.34385 0.00142 0.31088 1.00000
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