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Rb5(Cd2Sn)2

Alexandria ALEX

Alex-ID: agm003364346 · Space group: C2/m (#12)

Basic Information

Formula
Rb5(Cd2Sn)2
Alex-ID
agm003364346
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
448.45
ų
Cell a
6.7593
Å
Cell b
7.4674
Å
Cell c
10.5756
Å
α angle
76.40
°
β angle
71.36
°
γ angle
63.09
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5(Cd2Sn)2
Rb
5.00 · 45.5%
Cd
4.00 · 36.4%
Sn
2.00 · 18.2%

Energy & Stability

Energy above hull
0.2149
eV/atom
Formation energy
0.0463
eV/atom
Corrected total energy
-16.0285
eV
Raw total energy
-16.0285
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.3440
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_246_spg12

Decomposition

Rb2Cd3 Rb2CdSn Rb3Cd16

Computed at

2022-02-05 13:09:38.687196

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: agm003364346).

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 agm003364346
data_agm003364346
_cell_length_a     6.75934
_cell_length_b     7.46740
_cell_length_c     10.57564
_cell_angle_alpha  76.40087
_cell_angle_beta   71.36301
_cell_angle_gamma  63.09004
_cell_volume       448.44713
_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 0.17980 0.27196 0.86927 1.00000
  Rb2 Rb 0.82020 0.72804 0.13073 1.00000
  Rb3 Rb 0.00000 0.50000 0.50000 1.00000
  Rb4 Rb 0.67897 0.27196 0.86927 1.00000
  Rb5 Rb 0.32103 0.72804 0.13073 1.00000
  Cd1 Cd 0.29717 0.92902 0.47665 1.00000
  Cd2 Cd 0.70283 0.07098 0.52335 1.00000
  Cd3 Cd 0.70799 0.80494 0.77909 1.00000
  Cd4 Cd 0.29201 0.19506 0.22091 1.00000
  Sn1 Sn 0.22575 0.79019 0.75832 1.00000
  Sn2 Sn 0.77425 0.20981 0.24168 1.00000
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