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RhS6

Alexandria ALEX

Alex-ID: agm071341682 · Space group: P4_332 (#212)

Alexandria Database API

Basic Information

Formula
RhS6
Alex-ID
agm071341682
Elements
2
Sites
28
Space group
P4_332 (#212)
Crystal system
cubic
Volume
785.24
ų
Cell a
9.2257
Å
Cell b
9.2257
Å
Cell c
9.2257
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
RhS6
Rh
4.00 · 14.3%
S
24.00 · 85.7%

Energy & Stability

Energy above hull
0.0785
eV/atom
Formation energy
-0.5543
eV/atom
Corrected total energy
-143.9843
eV
Raw total energy
-128.0613
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
24.8998
Total magnetisation
2.7151
μB

Additional Information

Prototype ID

AB6_396_spg212

Decomposition

RhS4 RhS11

Computed at

2024-09-10 14:55:48.744946

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: agm071341682).

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 agm071341682
data_agm071341682
_cell_length_a     9.22572
_cell_length_b     9.22572
_cell_length_c     9.22572
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       785.23649
_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
  Rh1 Rh 0.12500 0.12500 0.12500 1.00000
  Rh2 Rh 0.37500 0.87500 0.62500 1.00000
  Rh3 Rh 0.87500 0.62500 0.37500 1.00000
  Rh4 Rh 0.62500 0.37500 0.87500 1.00000
  S1 S 0.02160 0.73221 0.55823 1.00000
  S2 S 0.47840 0.26779 0.05823 1.00000
  S3 S 0.97840 0.23221 0.94177 1.00000
  S4 S 0.52160 0.76779 0.44177 1.00000
  S5 S 0.55823 0.02160 0.73221 1.00000
  S6 S 0.05823 0.47840 0.26779 1.00000
  S7 S 0.94177 0.97840 0.23221 1.00000
  S8 S 0.44177 0.52160 0.76779 1.00000
  S9 S 0.73221 0.55823 0.02160 1.00000
  S10 S 0.26779 0.05823 0.47840 1.00000
  S11 S 0.23221 0.94177 0.97840 1.00000
  S12 S 0.76779 0.44177 0.52160 1.00000
  S13 S 0.98221 0.77160 0.19177 1.00000
  S14 S 0.51779 0.22840 0.69177 1.00000
  S15 S 0.48221 0.72840 0.80823 1.00000
  S16 S 0.01779 0.27160 0.30823 1.00000
  S17 S 0.27160 0.30823 0.01779 1.00000
  S18 S 0.72840 0.80823 0.48221 1.00000
  S19 S 0.22840 0.69177 0.51779 1.00000
  S20 S 0.77160 0.19177 0.98221 1.00000
  S21 S 0.80823 0.48221 0.72840 1.00000
  S22 S 0.30823 0.01779 0.27160 1.00000
  S23 S 0.19177 0.98221 0.77160 1.00000
  S24 S 0.69177 0.51779 0.22840 1.00000
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