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RbSn

Alexandria ALEX

Alex-ID: agm002127366 · Space group: Imma (#74)

Basic Information

Formula
RbSn
Alex-ID
agm002127366
Elements
2
Sites
8
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
452.17
ų
Cell a
4.6522
Å
Cell b
9.9319
Å
Cell c
9.7862
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RbSn
Sn
4.00 · 50.0%
Rb
4.00 · 50.0%

Energy & Stability

Energy above hull
0.1300
eV/atom
Formation energy
-0.1583
eV/atom
Corrected total energy
-21.1483
eV
Raw total energy
-21.1483
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
6.7240
Total magnetisation
0.0001
μB

Additional Information

Prototype ID

AB_675_spg74

Decomposition

RbSn

Computed at

2021-11-15 05:16:48

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: agm002127366).

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 agm002127366
data_agm002127366
_cell_length_a     4.65216
_cell_length_b     9.93193
_cell_length_c     9.78617
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       452.16948
_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
  Sn1 Sn 0.00000 0.25000 0.83563 1.00000
  Sn2 Sn 0.00000 0.75000 0.16437 1.00000
  Sn3 Sn 0.50000 0.75000 0.33563 1.00000
  Sn4 Sn 0.50000 0.25000 0.66437 1.00000
  Rb1 Rb 0.00000 0.00000 0.50000 1.00000
  Rb2 Rb 0.00000 0.50000 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.00000 1.00000
  Rb4 Rb 0.50000 0.00000 0.00000 1.00000
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