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Rb3In2SnI6

Alexandria ALEX

Alex-ID: agm004635456 · Space group: C2/m (#12)

Basic Information

Formula
Rb3In2SnI6
Alex-ID
agm004635456
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
565.53
ų
Cell a
9.3669
Å
Cell b
9.3669
Å
Cell c
8.4458
Å
α angle
100.43
°
β angle
100.43
°
γ angle
124.16
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3In2SnI6
Rb
3.00 · 25.0%
In
2.00 · 16.7%
Sn
1.00 · 8.3%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.1353
eV/atom
Formation energy
-0.8289
eV/atom
Corrected total energy
-31.6930
eV
Raw total energy
-31.6930
eV

Electronic Structure

Indirect band gap
0.1784
eV
Direct band gap
0.3687
eV
DOS at Fermi level
1.9626
Total magnetisation
1.0114
μB

Additional Information

Prototype ID

AB2C3D6_175_spg12

Decomposition

Rb6SnI8 InI Sn

Computed at

2022-06-28 22:48:18.872369

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: agm004635456).

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 agm004635456
data_agm004635456
_cell_length_a     9.36692
_cell_length_b     9.36692
_cell_length_c     8.44583
_cell_angle_alpha  100.42524
_cell_angle_beta   100.42524
_cell_angle_gamma  124.16203
_cell_volume       565.52723
_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 0.16565 0.83435 0.50000 1.00000
  Rb2 Rb 0.83435 0.16565 0.50000 1.00000
  Rb3 Rb 0.50000 0.50000 0.50000 1.00000
  In1 In 0.32944 0.67056 0.00000 1.00000
  In2 In 0.67056 0.32944 0.00000 1.00000
  Sn1 Sn 0.00000 0.00000 0.00000 1.00000
  I1 I 0.93137 0.59131 0.77207 1.00000
  I2 I 0.76244 0.76244 0.21879 1.00000
  I3 I 0.06863 0.40869 0.22793 1.00000
  I4 I 0.59131 0.93137 0.77207 1.00000
  I5 I 0.23756 0.23756 0.78121 1.00000
  I6 I 0.40869 0.06863 0.22793 1.00000
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