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Rb(Sn2Bi)2

Alexandria ALEX

Alex-ID: agm003456502 · Space group: P4_2/mnm (#136)

Basic Information

Formula
Rb(Sn2Bi)2
Alex-ID
agm003456502
Elements
3
Sites
14
Space group
P4_2/mnm (#136)
Crystal system
tetragonal
Volume
495.24
ų
Cell a
4.8225
Å
Cell b
10.1338
Å
Cell c
10.1338
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(Sn2Bi)2
Rb
2.00 · 14.3%
Sn
8.00 · 57.1%
Bi
4.00 · 28.6%

Energy & Stability

Energy above hull
0.0768
eV/atom
Formation energy
-0.0673
eV/atom
Corrected total energy
-50.4245
eV
Raw total energy
-50.4245
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
5.8421
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_606_spg136

Decomposition

RbBi2 Sn

Computed at

2022-02-18 23:33:18.141080

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: agm003456502).

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 agm003456502
data_agm003456502
_cell_length_a     4.82253
_cell_length_b     10.13378
_cell_length_c     10.13378
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       495.24230
_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 0.50000 0.00000 0.00000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.00000 0.06718 0.35098 1.00000
  Sn2 Sn 0.00000 0.93282 0.64902 1.00000
  Sn3 Sn 0.50000 0.14902 0.56718 1.00000
  Sn4 Sn 0.50000 0.85098 0.43282 1.00000
  Sn5 Sn 0.50000 0.43282 0.85098 1.00000
  Sn6 Sn 0.50000 0.56718 0.14902 1.00000
  Sn7 Sn 0.00000 0.35098 0.06718 1.00000
  Sn8 Sn 0.00000 0.64902 0.93282 1.00000
  Bi1 Bi 0.00000 0.22588 0.77412 1.00000
  Bi2 Bi 0.00000 0.77412 0.22588 1.00000
  Bi3 Bi 0.50000 0.72588 0.72588 1.00000
  Bi4 Bi 0.50000 0.27412 0.27412 1.00000
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