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Rb6SCl2

Alexandria ALEX

Alex-ID: agm098002292 · Space group: P1 (#1)

Basic Information

Formula
Rb6SCl2
Alex-ID
agm098002292
Elements
3
Sites
9
Space group
P1 (#1)
Crystal system
triclinic
Volume
551.93
ų
Cell a
6.0483
Å
Cell b
6.1515
Å
Cell c
15.4490
Å
α angle
97.53
°
β angle
102.77
°
γ angle
94.83
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb6SCl2
Rb
6.00 · 66.7%
S
1.00 · 11.1%
Cl
2.00 · 22.2%

Energy & Stability

Energy above hull
0.1024
eV/atom
Formation energy
-1.3012
eV/atom
Corrected total energy
-24.1511
eV
Raw total energy
-23.4877
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0869
eV
DOS at Fermi level
2.4056
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_5478_spg2

Decomposition

Rb2S Rb RbCl

Computed at

2025-04-07 07:55:36

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: agm098002292).

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 agm098002292
data_agm098002292
_cell_length_a     6.04831
_cell_length_b     6.15152
_cell_length_c     15.44898
_cell_angle_alpha  97.52543
_cell_angle_beta   102.77196
_cell_angle_gamma  94.82948
_cell_volume       551.93025
_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 0.55018 0.63402 0.94721 1.00000
  Rb2 Rb 0.54153 0.43669 0.53683 1.00000
  Rb3 Rb 0.29823 0.93672 0.66333 1.00000
  Rb4 Rb 0.79016 0.90032 0.35674 1.00000
  Rb5 Rb 0.92404 0.33466 0.77403 1.00000
  Rb6 Rb 0.17254 0.33765 0.18169 1.00000
  S1 S 0.41297 0.47604 0.73216 1.00000
  Cl1 Cl 0.05988 0.47953 0.98884 1.00000
  Cl2 Cl 0.75046 0.96438 0.56917 1.00000
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