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Rb8InS4

Alexandria ALEX

Alex-ID: agm097559618 · Space group: Cm (#8)

Basic Information

Formula
Rb8InS4
Alex-ID
agm097559618
Elements
3
Sites
13
Space group
Cm (#8)
Crystal system
monoclinic
Volume
536.12
ų
Cell a
4.6216
Å
Cell b
12.8617
Å
Cell c
10.6541
Å
α angle
60.49
°
β angle
77.49
°
γ angle
79.69
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb8InS4
Rb
8.00 · 61.5%
In
1.00 · 7.7%
S
4.00 · 30.8%

Energy & Stability

Energy above hull
0.1457
eV/atom
Formation energy
-0.9846
eV/atom
Corrected total energy
-39.8198
eV
Raw total energy
-37.1659
eV

Electronic Structure

Indirect band gap
0.2521
eV
Direct band gap
0.3246
eV
DOS at Fermi level
1.2308
Total magnetisation
1.0174
μB

Additional Information

Prototype ID

AB4C8_1191_spg1

Decomposition

Rb2S In

Computed at

2025-06-19 10:11:19

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: agm097559618).

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 agm097559618
data_agm097559618
_cell_length_a     4.62159
_cell_length_b     12.86174
_cell_length_c     10.65408
_cell_angle_alpha  60.49395
_cell_angle_beta   77.48664
_cell_angle_gamma  79.68970
_cell_volume       536.11745
_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 0.30484 0.02535 0.28984 1.00000
  Rb2 Rb 0.66267 0.68828 0.90936 1.00000
  Rb3 Rb 0.32414 0.62726 0.64682 1.00000
  Rb4 Rb 0.45777 0.27144 0.73177 1.00000
  Rb5 Rb 0.92966 0.75557 0.30929 1.00000
  Rb6 Rb 0.57283 0.46084 0.31377 1.00000
  Rb7 Rb 0.79890 0.35305 0.97075 1.00000
  Rb8 Rb 0.13726 0.97778 0.67310 1.00000
  In1 In 0.49613 0.94713 0.98739 1.00000
  S1 S 0.92402 0.06566 0.01206 1.00000
  S2 S 0.19266 0.48850 0.04834 1.00000
  S3 S 0.94273 0.46998 0.56458 1.00000
  S4 S 0.75638 0.86915 0.54294 1.00000
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