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Rb8SI5

Alexandria ALEX

Alex-ID: agm006118324 · Space group: I-4 (#82)

Basic Information

Formula
Rb8SI5
Alex-ID
agm006118324
Elements
3
Sites
14
Space group
I-4 (#82)
Crystal system
tetragonal
Volume
683.67
ų
Cell a
9.6124
Å
Cell b
9.6124
Å
Cell c
9.6124
Å
α angle
109.75
°
β angle
109.75
°
γ angle
108.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8SI5
Rb
8.00 · 57.1%
S
1.00 · 7.1%
I
5.00 · 35.7%

Energy & Stability

Energy above hull
0.0687
eV/atom
Formation energy
-1.2645
eV/atom
Corrected total energy
-37.3220
eV
Raw total energy
-36.6586
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.6835
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C8_189_spg82

Decomposition

Rb2S Rb RbI

Computed at

2023-08-11 08:17:41.181537

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: agm006118324).

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 agm006118324
data_agm006118324
_cell_length_a     9.61242
_cell_length_b     9.61242
_cell_length_c     9.61242
_cell_angle_alpha  109.75317
_cell_angle_beta   109.75317
_cell_angle_gamma  108.90879
_cell_volume       683.66746
_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 0.01242 0.73631 0.14215 1.00000
  Rb2 Rb 0.26369 0.40584 0.27611 1.00000
  Rb3 Rb 0.59962 0.86340 0.40033 1.00000
  Rb4 Rb 0.13660 0.53693 0.73621 1.00000
  Rb5 Rb 0.80072 0.40038 0.26379 1.00000
  Rb6 Rb 0.12973 0.98758 0.72389 1.00000
  Rb7 Rb 0.59416 0.87027 0.85785 1.00000
  Rb8 Rb 0.46307 0.19928 0.59967 1.00000
  S1 S 0.25000 0.75000 0.50000 1.00000
  I1 I 0.88226 0.25297 0.86813 1.00000
  I2 I 0.74703 0.61516 0.62929 1.00000
  I3 I 0.38484 0.01413 0.13187 1.00000
  I4 I 0.50000 0.50000 0.00000 1.00000
  I5 I 0.98587 0.11774 0.37071 1.00000
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