Rb2Sn4Cl9

Alexandria ALEX

Alex-ID: agm005641878 · Space group: P-1 (#2)

Alexandria Database API

Basic Information

Formula

Rb2Sn4Cl9

Alex-ID

agm005641878

Elements

Sites

Space group

P-1 (#2)

Crystal system

triclinic

Volume

1,148.87

Å³

Cell a

7.7888

Cell b

7.8075

Cell c

22.4496

α angle

92.36

β angle

86.83

γ angle

57.76

Composition

Element Composition (atomic fraction)

Composition Info

Formula

Rb2Sn4Cl9

4.00 · 13.3%

8.00 · 26.7%

18.00 · 60.0%

Energy & Stability

Energy above hull

0.1000

eV/atom

Formation energy

-1.5103

eV/atom

Corrected total energy

-103.7724

Raw total energy

-103.7724

Electronic Structure

Indirect band gap

0.8187

Direct band gap

0.9191

DOS at Fermi level

-0.2425

Total magnetisation

2.0000

μB

Additional Information

Prototype ID

A2B4C9_0_spg9

Decomposition

RbSnCl3 SnCl2 Sn

Computed at

2023-06-15 16:13:25.671731

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: agm005641878).

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

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Raw CIF Data

# CIF generated by HEAS from Alexandria entry agm005641878
data_agm005641878
_cell_length_a     7.78881
_cell_length_b     7.80746
_cell_length_c     22.44959
_cell_angle_alpha  92.36355
_cell_angle_beta   86.82803
_cell_angle_gamma  57.75944
_cell_volume       1148.86717
_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 0.01335 0.98546 0.35050 1.00000
  Rb2 Rb 0.95821 0.04528 0.14438 1.00000
  Rb3 Rb 0.98665 0.01454 0.64950 1.00000
  Rb4 Rb 0.04179 0.95472 0.85562 1.00000
  Sn1 Sn 0.33911 0.33935 0.00152 1.00000
  Sn2 Sn 0.32325 0.33096 0.49752 1.00000
  Sn3 Sn 0.66089 0.66065 0.99848 1.00000
  Sn4 Sn 0.29533 0.36631 0.18657 1.00000
  Sn5 Sn 0.67675 0.66904 0.50248 1.00000
  Sn6 Sn 0.64771 0.60661 0.31834 1.00000
  Sn7 Sn 0.35229 0.39339 0.68166 1.00000
  Sn8 Sn 0.70467 0.63369 0.81343 1.00000
  Cl1 Cl 0.00743 0.29986 0.76223 1.00000
  Cl2 Cl 0.39257 0.68417 0.73292 1.00000
  Cl3 Cl 0.79295 0.86080 0.76005 1.00000
  Cl4 Cl 0.99257 0.70014 0.23777 1.00000
  Cl5 Cl 0.60743 0.31583 0.26708 1.00000
  Cl6 Cl 0.20705 0.13920 0.23995 1.00000
  Cl7 Cl 0.67668 0.90193 0.42264 1.00000
  Cl8 Cl 0.99569 0.32783 0.44780 1.00000
  Cl9 Cl 0.43116 0.61990 0.41867 1.00000
  Cl10 Cl 0.62540 0.05565 0.05770 1.00000
  Cl11 Cl 0.34585 0.62142 0.07153 1.00000
  Cl12 Cl 0.05730 0.37859 0.08860 1.00000
  Cl13 Cl 0.32332 0.09807 0.57736 1.00000
  Cl14 Cl 0.00431 0.67217 0.55220 1.00000
  Cl15 Cl 0.56884 0.38010 0.58133 1.00000
  Cl16 Cl 0.37460 0.94435 0.94230 1.00000
  Cl17 Cl 0.65415 0.37858 0.92847 1.00000
  Cl18 Cl 0.94270 0.62141 0.91140 1.00000

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