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Rb2Ga3Sn5

Alexandria ALEX

Alex-ID: agm005608758 · Space group: Ibam (#72)

Basic Information

Formula
Rb2Ga3Sn5
Alex-ID
agm005608758
Elements
3
Sites
20
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
595.92
ų
Cell a
7.2422
Å
Cell b
9.9068
Å
Cell c
9.9068
Å
α angle
69.39
°
β angle
68.56
°
γ angle
68.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ga3Sn5
Rb
4.00 · 20.0%
Ga
6.00 · 30.0%
Sn
10.00 · 50.0%

Energy & Stability

Energy above hull
0.0145
eV/atom
Formation energy
-0.1484
eV/atom
Corrected total energy
-65.0418
eV
Raw total energy
-65.0418
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0132
eV
DOS at Fermi level
6.3075
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C5_62_spg72

Decomposition

RbSn2 Rb(GaSn)2 Rb4Sn23

Computed at

2023-06-24 09:47:36.157134

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: agm005608758).

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 agm005608758
data_agm005608758
_cell_length_a     7.24216
_cell_length_b     9.90682
_cell_length_c     9.90682
_cell_angle_alpha  69.38519
_cell_angle_beta   68.56076
_cell_angle_gamma  68.56077
_cell_volume       595.91927
_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 0.12530 0.63075 0.11866 1.00000
  Rb2 Rb 0.62530 0.11866 0.63075 1.00000
  Rb3 Rb 0.87470 0.36925 0.88134 1.00000
  Rb4 Rb 0.37470 0.88134 0.36925 1.00000
  Ga1 Ga 0.37842 0.49589 0.74727 1.00000
  Ga2 Ga 0.87842 0.74727 0.49589 1.00000
  Ga3 Ga 0.62158 0.50411 0.25273 1.00000
  Ga4 Ga 0.12158 0.25273 0.50411 1.00000
  Ga5 Ga 0.25000 0.00000 0.00000 1.00000
  Ga6 Ga 0.75000 0.00000 0.00000 1.00000
  Sn1 Sn 0.38162 0.24525 0.99150 1.00000
  Sn2 Sn 0.88162 0.99150 0.24525 1.00000
  Sn3 Sn 0.61838 0.75475 0.00850 1.00000
  Sn4 Sn 0.11838 0.00850 0.75475 1.00000
  Sn5 Sn 0.50763 0.74237 0.74237 1.00000
  Sn6 Sn 0.49237 0.25763 0.25763 1.00000
  Sn7 Sn 0.75000 0.50000 0.50000 1.00000
  Sn8 Sn 0.25000 0.50000 0.50000 1.00000
  Sn9 Sn 0.99237 0.25763 0.25763 1.00000
  Sn10 Sn 0.00763 0.74237 0.74237 1.00000
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