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Rb5LiSn6

Alexandria ALEX

Alex-ID: agm006136102 · Space group: C2/m (#12)

Basic Information

Formula
Rb5LiSn6
Alex-ID
agm006136102
Elements
3
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
514.13
ų
Cell a
9.5638
Å
Cell b
7.6225
Å
Cell c
8.3286
Å
α angle
62.77
°
β angle
81.98
°
γ angle
72.24
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5LiSn6
Sn
6.00 · 50.0%
Rb
5.00 · 41.7%
Li
1.00 · 8.3%

Energy & Stability

Energy above hull
0.1586
eV/atom
Formation energy
-0.1395
eV/atom
Corrected total energy
-32.4433
eV
Raw total energy
-32.4433
eV

Electronic Structure

Indirect band gap
0.0652
eV
Direct band gap
0.2073
eV
DOS at Fermi level
1.7028
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_54_spg12

Decomposition

Rb2LiSn4 Li2Sn RbSn

Computed at

2023-08-31 09:07:41.015526

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: agm006136102).

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 agm006136102
data_agm006136102
_cell_length_a     9.56378
_cell_length_b     7.62249
_cell_length_c     8.32857
_cell_angle_alpha  62.76685
_cell_angle_beta   81.97713
_cell_angle_gamma  72.24243
_cell_volume       514.12803
_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 0.67581 0.89430 0.00000 1.00000
  Sn2 Sn 0.78757 0.03471 0.21889 1.00000
  Sn3 Sn 0.21243 0.74640 0.21888 1.00000
  Sn4 Sn 0.21243 0.96529 0.78111 1.00000
  Sn5 Sn 0.78757 0.25360 0.78112 1.00000
  Sn6 Sn 0.32419 0.10570 1.00000 1.00000
  Rb1 Rb 0.50000 0.22984 0.54031 1.00000
  Rb2 Rb 0.00000 0.64994 0.70013 1.00000
  Rb3 Rb 1.00000 0.35006 0.29987 1.00000
  Rb4 Rb 0.50000 0.50000 0.00000 1.00000
  Rb5 Rb 0.50000 0.77016 0.45969 1.00000
  Li1 Li 0.00000 0.00000 0.00000 1.00000
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