Navigation

HEAS Data Platform · Materials Science Database

Rb(S3I)2

Alexandria ALEX

Alex-ID: agm005665645 · Space group: C2/m (#12)

Basic Information

Formula
Rb(S3I)2
Alex-ID
agm005665645
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
318.89
ų
Cell a
6.9065
Å
Cell b
4.8782
Å
Cell c
9.9975
Å
α angle
104.12
°
β angle
102.13
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb(S3I)2
Rb
1.00 · 11.1%
S
6.00 · 66.7%
I
2.00 · 22.2%

Energy & Stability

Energy above hull
0.2883
eV/atom
Formation energy
-0.4152
eV/atom
Corrected total energy
-32.5694
eV
Raw total energy
-28.5886
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.9101
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_3249_spg12

Decomposition

RbS6I RbI3 S8I

Computed at

2023-07-09 17:33:23.383053

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: agm005665645).

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 agm005665645
data_agm005665645
_cell_length_a     6.90651
_cell_length_b     4.87816
_cell_length_c     9.99745
_cell_angle_alpha  104.12085
_cell_angle_beta   102.13056
_cell_angle_gamma  90.00028
_cell_volume       318.88605
_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 0.00000 0.00000 0.00000 1.00000
  S1 S 0.59522 0.76161 0.13212 1.00000
  S2 S 0.70253 0.83965 0.67930 1.00000
  S3 S 0.59522 0.37050 0.13211 1.00000
  S4 S 0.40478 0.23839 0.86788 1.00000
  S5 S 0.29747 0.16035 0.32070 1.00000
  S6 S 0.40478 0.62950 0.86789 1.00000
  I1 I 0.20852 0.69174 0.38349 1.00000
  I2 I 0.79148 0.30826 0.61651 1.00000
Get direct link