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Rb4In2Sn5

Alexandria ALEX

Alex-ID: agm005679111 · Space group: P2/m (#10)

Basic Information

Formula
Rb4In2Sn5
Alex-ID
agm005679111
Elements
3
Sites
11
Space group
P2/m (#10)
Crystal system
monoclinic
Volume
443.88
ų
Cell a
6.1609
Å
Cell b
7.9033
Å
Cell c
9.1372
Å
α angle
86.13
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4In2Sn5
Rb
4.00 · 36.4%
In
2.00 · 18.2%
Sn
5.00 · 45.5%

Energy & Stability

Energy above hull
0.1078
eV/atom
Formation energy
-0.1229
eV/atom
Corrected total energy
-30.7758
eV
Raw total energy
-30.7758
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0262
eV
DOS at Fermi level
3.3033
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B4C5_174_spg10

Decomposition

RbSn2 RbInSn RbSn

Computed at

2023-06-22 12:05:28.746032

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: agm005679111).

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 agm005679111
data_agm005679111
_cell_length_a     6.16092
_cell_length_b     7.90328
_cell_length_c     9.13715
_cell_angle_alpha  86.12519
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       443.88429
_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 0.50000 0.26108 0.63399 1.00000
  Rb2 Rb 0.50000 0.26008 0.13636 1.00000
  Rb3 Rb 0.50000 0.73892 0.36601 1.00000
  Rb4 Rb 0.50000 0.73992 0.86364 1.00000
  In1 In 0.00000 0.03193 0.83654 1.00000
  In2 In 0.00000 0.96807 0.16346 1.00000
  Sn1 Sn 0.00000 0.59996 0.12430 1.00000
  Sn2 Sn 0.00000 0.37886 0.38815 1.00000
  Sn3 Sn 0.00000 0.00000 0.50000 1.00000
  Sn4 Sn 0.00000 0.62114 0.61185 1.00000
  Sn5 Sn 0.00000 0.40004 0.87570 1.00000
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