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Rb2Ga2Sn5

Alexandria ALEX

Alex-ID: agm009784663 · Space group: P-1 (#2)

Basic Information

Formula
Rb2Ga2Sn5
Alex-ID
agm009784663
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
307.82
ų
Cell a
4.2417
Å
Cell b
5.3707
Å
Cell c
15.0591
Å
α angle
86.81
°
β angle
82.10
°
γ angle
114.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2Ga2Sn5
Rb
2.00 · 22.2%
Ga
2.00 · 22.2%
Sn
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0833
eV/atom
Formation energy
-0.0910
eV/atom
Corrected total energy
-28.8265
eV
Raw total energy
-28.8265
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0573
eV
DOS at Fermi level
3.1402
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_1172_spg12

Decomposition

RbSn2 Rb(GaSn)2 Rb4Sn23

Computed at

2024-03-04 19:13:58.965663

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: agm009784663).

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 agm009784663
data_agm009784663
_cell_length_a     4.24170
_cell_length_b     5.37065
_cell_length_c     15.05907
_cell_angle_alpha  86.81217
_cell_angle_beta   82.09534
_cell_angle_gamma  114.09238
_cell_volume       307.81857
_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 0.57832 0.91058 0.76405 1.00000
  Rb2 Rb 0.42168 0.08942 0.23595 1.00000
  Ga1 Ga 0.67846 0.82304 0.46738 1.00000
  Ga2 Ga 0.32154 0.17696 0.53262 1.00000
  Sn1 Sn 0.01789 0.43803 0.40495 1.00000
  Sn2 Sn 0.98211 0.56197 0.59505 1.00000
  Sn3 Sn 0.75624 0.43844 0.92760 1.00000
  Sn4 Sn 0.24376 0.56156 0.07240 1.00000
  Sn5 Sn 0.00000 0.00000 0.00000 1.00000
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