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Rb3(In2Sn)2

Alexandria ALEX

Alex-ID: agm005673768 · Space group: C2/m (#12)

Basic Information

Formula
Rb3(In2Sn)2
Alex-ID
agm005673768
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
372.58
ų
Cell a
4.9047
Å
Cell b
7.6851
Å
Cell c
12.6962
Å
α angle
55.24
°
β angle
78.86
°
γ angle
71.39
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3(In2Sn)2
Rb
3.00 · 33.3%
In
4.00 · 44.4%
Sn
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0564
eV/atom
Formation energy
-0.1253
eV/atom
Corrected total energy
-23.1149
eV
Raw total energy
-23.1149
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.1775
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_728_spg12

Decomposition

RbIn4 RbInSn Rb8In11

Computed at

2023-06-28 01:21:56.086735

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: agm005673768).

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 agm005673768
data_agm005673768
_cell_length_a     4.90469
_cell_length_b     7.68512
_cell_length_c     12.69619
_cell_angle_alpha  55.24290
_cell_angle_beta   78.86298
_cell_angle_gamma  71.39129
_cell_volume       372.57885
_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 0.33208 0.67145 0.66439 1.00000
  Rb2 Rb 0.00000 0.00000 0.00000 1.00000
  Rb3 Rb 0.66792 0.32855 0.33561 1.00000
  In1 In 0.27760 0.38734 0.05746 1.00000
  In2 In 0.72240 0.61266 0.94254 1.00000
  In3 In 0.05489 0.27841 0.61181 1.00000
  In4 In 0.94511 0.72159 0.38819 1.00000
  Sn1 Sn 0.38881 0.94741 0.27496 1.00000
  Sn2 Sn 0.61119 0.05259 0.72504 1.00000
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