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Rb5(GaSn2)2

Alexandria ALEX

Alex-ID: agm003362529 · Space group: Immm (#71)

Basic Information

Formula
Rb5(GaSn2)2
Alex-ID
agm003362529
Elements
3
Sites
11
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
461.47
ų
Cell a
4.0326
Å
Cell b
10.5417
Å
Cell c
12.2347
Å
α angle
115.52
°
β angle
99.49
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5(GaSn2)2
Rb
5.00 · 45.5%
Ga
2.00 · 18.2%
Sn
4.00 · 36.4%

Energy & Stability

Energy above hull
0.2319
eV/atom
Formation energy
-0.0176
eV/atom
Corrected total energy
-27.1010
eV
Raw total energy
-27.1010
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
7.3035
Total magnetisation
0.0022
μB

Additional Information

Prototype ID

A2B4C5_178_spg71

Decomposition

RbGa3 Rb2Ga3 RbSn

Computed at

2022-02-05 03:28:30.966948

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: agm003362529).

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 agm003362529
data_agm003362529
_cell_length_a     4.03256
_cell_length_b     10.54172
_cell_length_c     12.23473
_cell_angle_alpha  115.51907
_cell_angle_beta   99.48559
_cell_angle_gamma  90.00000
_cell_volume       461.46694
_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 0.16081 0.37915 0.32162 1.00000
  Rb2 Rb 0.83919 0.62085 0.67838 1.00000
  Rb3 Rb 0.16081 0.94247 0.32162 1.00000
  Rb4 Rb 0.50000 0.00000 0.00000 1.00000
  Rb5 Rb 0.83919 0.05753 0.67838 1.00000
  Ga1 Ga 0.57206 0.57206 0.14412 1.00000
  Ga2 Ga 0.42794 0.42794 0.85588 1.00000
  Sn1 Sn 0.69880 0.69880 0.39761 1.00000
  Sn2 Sn 0.00000 0.35530 0.00000 1.00000
  Sn3 Sn 0.30120 0.30120 0.60239 1.00000
  Sn4 Sn 1.00000 0.64470 1.00000 1.00000
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