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Rb3Rh3S10

Alexandria ALEX

Alex-ID: agm008501005 · Space group: P-62m (#189)

Basic Information

Formula
Rb3Rh3S10
Alex-ID
agm008501005
Elements
3
Sites
16
Space group
P-62m (#189)
Crystal system
hexagonal
Volume
372.50
ų
Cell a
7.4317
Å
Cell b
7.4317
Å
Cell c
7.7879
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Rb3Rh3S10
Rb
3.00 · 18.8%
Rh
3.00 · 18.8%
S
10.00 · 62.5%

Energy & Stability

Energy above hull
0.5776
eV/atom
Formation energy
-0.4388
eV/atom
Corrected total energy
-73.2518
eV
Raw total energy
-66.6172
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0145
eV
DOS at Fermi level
6.8648
Total magnetisation
2.3273
μB

Additional Information

Prototype ID

A3B3C10_0_spg189

Decomposition

Rh3S8 Rb2S3 Rh2S3

Computed at

2024-06-01 20:09:31.489764

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: agm008501005).

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 agm008501005
data_agm008501005
_cell_length_a     7.43175
_cell_length_b     7.43175
_cell_length_c     7.78788
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       372.50467
_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 0.54825 0.54825 0.00000 1.00000
  Rb2 Rb 0.45175 0.00000 0.00000 1.00000
  Rb3 Rb 0.00000 0.45175 0.00000 1.00000
  Rh1 Rh 0.49819 0.49819 0.50000 1.00000
  Rh2 Rh 0.50181 0.00000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50181 0.50000 1.00000
  S1 S 0.33333 0.66667 0.32826 1.00000
  S2 S 0.66667 0.33333 0.32826 1.00000
  S3 S 0.66667 0.33333 0.67174 1.00000
  S4 S 0.33333 0.66667 0.67174 1.00000
  S5 S 0.16622 0.16622 0.00000 1.00000
  S6 S 0.83378 0.00000 0.00000 1.00000
  S7 S 0.00000 0.83378 0.00000 1.00000
  S8 S 0.79670 0.79670 0.50000 1.00000
  S9 S 0.20330 0.00000 0.50000 1.00000
  S10 S 0.00000 0.20330 0.50000 1.00000
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