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Rb2SnI3

Alexandria ALEX

Alex-ID: agm003414280 · Space group: Immm (#71)

Basic Information

Formula
Rb2SnI3
Alex-ID
agm003414280
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
564.84
ų
Cell a
7.3288
Å
Cell b
10.5321
Å
Cell c
8.5964
Å
α angle
107.82
°
β angle
115.23
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb2SnI3
Rb
4.00 · 33.3%
Sn
2.00 · 16.7%
I
6.00 · 50.0%

Energy & Stability

Energy above hull
0.2215
eV/atom
Formation energy
-0.9108
eV/atom
Corrected total energy
-32.1063
eV
Raw total energy
-32.1063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0176
eV
DOS at Fermi level
4.6418
Total magnetisation
0.0009
μB

Additional Information

Prototype ID

AB2C3_1391_spg71

Decomposition

Rb4SnI6 Sn

Computed at

2022-02-14 00:16:45.198704

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: agm003414280).

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 agm003414280
data_agm003414280
_cell_length_a     7.32879
_cell_length_b     10.53211
_cell_length_c     8.59639
_cell_angle_alpha  107.81978
_cell_angle_beta   115.23116
_cell_angle_gamma  90.00000
_cell_volume       564.83966
_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 0.66963 0.58491 0.33997 1.00000
  Rb2 Rb 0.67034 0.08491 0.33997 1.00000
  Rb3 Rb 0.32966 0.91509 0.66003 1.00000
  Rb4 Rb 0.33037 0.41509 0.66003 1.00000
  Sn1 Sn 0.00189 0.75000 1.00000 1.00000
  Sn2 Sn 0.99811 0.25000 0.00000 1.00000
  I1 I 0.49651 0.25000 1.00000 1.00000
  I2 I 0.50349 0.75000 0.00000 1.00000
  I3 I 0.14342 0.07167 0.28620 1.00000
  I4 I 0.85722 0.42833 0.71380 1.00000
  I5 I 0.14278 0.57167 0.28620 1.00000
  I6 I 0.85658 0.92833 0.71380 1.00000
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