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Rb4SnCl5

Alexandria ALEX

Alex-ID: agm003659619 · Space group: I4/m (#87)

Basic Information

Formula
Rb4SnCl5
Alex-ID
agm003659619
Elements
3
Sites
10
Space group
I4/m (#87)
Crystal system
tetragonal
Volume
366.02
ų
Cell a
6.9528
Å
Cell b
8.0454
Å
Cell c
8.0454
Å
α angle
79.24
°
β angle
64.40
°
γ angle
64.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb4SnCl5
Rb
4.00 · 40.0%
Sn
1.00 · 10.0%
Cl
5.00 · 50.0%

Energy & Stability

Energy above hull
0.1774
eV/atom
Formation energy
-1.8391
eV/atom
Corrected total energy
-32.5335
eV
Raw total energy
-32.5335
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0112
eV
DOS at Fermi level
1.5021
Total magnetisation
0.2324
μB

Additional Information

Prototype ID

AB4C5_149_spg79

Decomposition

Rb6SnCl8 Sn RbCl

Computed at

2022-04-06 09:22:11.409432

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: agm003659619).

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 agm003659619
data_agm003659619
_cell_length_a     6.95282
_cell_length_b     8.04543
_cell_length_c     8.04543
_cell_angle_alpha  79.23926
_cell_angle_beta   64.39926
_cell_angle_gamma  64.39926
_cell_volume       366.02138
_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 0.40625 0.38811 0.80179 1.00000
  Rb2 Rb 0.79436 0.80179 0.61189 1.00000
  Rb3 Rb 0.20804 0.19821 0.38811 1.00000
  Rb4 Rb 0.59615 0.61189 0.19821 1.00000
  Sn1 Sn 0.00078 1.00000 1.00000 1.00000
  Cl1 Cl 0.91092 0.37178 0.80854 1.00000
  Cl2 Cl 0.28270 0.80854 0.62822 1.00000
  Cl3 Cl 0.71946 0.19146 0.37178 1.00000
  Cl4 Cl 0.09124 0.62822 0.19146 1.00000
  Cl5 Cl 0.50040 0.00000 0.00000 1.00000
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