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Rb6SnCl8

Alexandria ALEX

Alex-ID: agm044689753 · Space group: Fm-3m (#225)

Basic Information

Formula
Rb6SnCl8
Alex-ID
agm044689753
Elements
3
Sites
15
Space group
Fm-3m (#225)
Crystal system
cubic
Volume
587.39
ų
Cell a
9.4004
Å
Cell b
9.4004
Å
Cell c
9.4004
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6SnCl8
Rb
6.00 · 40.0%
Sn
1.00 · 6.7%
Cl
8.00 · 53.3%

Energy & Stability

Energy above hull
0.0000
eV/atom
Formation energy
-2.0914
eV/atom
Corrected total energy
-51.2096
eV
Raw total energy
-51.2096
eV

Electronic Structure

Indirect band gap
3.7866
eV
Direct band gap
3.8301
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB6C8_159_spg148

Decomposition

Rb6SnCl8

Computed at

2025-02-04 11:11:24

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: agm044689753).

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 agm044689753
data_agm044689753
_cell_length_a     9.40043
_cell_length_b     9.40043
_cell_length_c     9.40043
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       587.39173
_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 0.50000 0.00000 0.50000 1.00000
  Rb2 Rb 0.50000 0.50000 0.00000 1.00000
  Rb3 Rb 0.50000 0.00000 0.00000 1.00000
  Rb4 Rb 0.00000 0.50000 0.00000 1.00000
  Rb5 Rb 0.00000 0.00000 0.50000 1.00000
  Rb6 Rb 0.00000 0.50000 0.50000 1.00000
  Sn1 Sn 0.50000 0.50000 0.50000 1.00000
  Cl1 Cl 0.25000 0.25000 0.25000 1.00000
  Cl2 Cl 0.75000 0.75000 0.75000 1.00000
  Cl3 Cl 0.28198 0.71802 0.28198 1.00000
  Cl4 Cl 0.71802 0.28198 0.71802 1.00000
  Cl5 Cl 0.28198 0.28198 0.71802 1.00000
  Cl6 Cl 0.71802 0.71802 0.28198 1.00000
  Cl7 Cl 0.28198 0.71802 0.71802 1.00000
  Cl8 Cl 0.71802 0.28198 0.28198 1.00000
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