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Rb5(SnI4)3

Alexandria ALEX

Alex-ID: agm008569682 · Space group: P-62m (#189)

Basic Information

Formula
Rb5(SnI4)3
Alex-ID
agm008569682
Elements
3
Sites
20
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
947.41
ų
Cell a
15.0382
Å
Cell b
15.0382
Å
Cell c
4.8374
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb5(SnI4)3
Rb
5.00 · 25.0%
Sn
3.00 · 15.0%
I
12.00 · 60.0%

Energy & Stability

Energy above hull
0.0107
eV/atom
Formation energy
-0.9797
eV/atom
Corrected total energy
-55.0414
eV
Raw total energy
-55.0414
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
13.5930
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B5C12_5_spg189

Decomposition

Rb4SnI6 SnI4 RbSnI3

Computed at

2024-12-29 21:44:27

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: agm008569682).

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 agm008569682
data_agm008569682
_cell_length_a     15.03820
_cell_length_b     15.03820
_cell_length_c     4.83742
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       947.40620
_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 0.33333 0.66667 0.00000 1.00000
  Rb2 Rb 0.66667 0.33333 0.00000 1.00000
  Rb3 Rb 0.00000 0.28417 0.00000 1.00000
  Rb4 Rb 0.28417 0.00000 0.00000 1.00000
  Rb5 Rb 0.71583 0.71583 0.00000 1.00000
  Sn1 Sn 0.00000 0.67259 0.50000 1.00000
  Sn2 Sn 0.67259 0.00000 0.50000 1.00000
  Sn3 Sn 0.32741 0.32741 0.50000 1.00000
  I1 I 0.00000 0.81501 0.00000 1.00000
  I2 I 0.81501 0.00000 0.00000 1.00000
  I3 I 0.18499 0.18499 0.00000 1.00000
  I4 I 0.00000 0.53523 0.00000 1.00000
  I5 I 0.53523 0.00000 0.00000 1.00000
  I6 I 0.46477 0.46477 0.00000 1.00000
  I7 I 0.55463 0.75876 0.50000 1.00000
  I8 I 0.20413 0.44537 0.50000 1.00000
  I9 I 0.75876 0.55463 0.50000 1.00000
  I10 I 0.24124 0.79587 0.50000 1.00000
  I11 I 0.44537 0.20413 0.50000 1.00000
  I12 I 0.79587 0.24124 0.50000 1.00000
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