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Co3Rh3S8

Alexandria ALEX

Alex-ID: agm009686706 · Space group: R-3m (#166)

Basic Information

Formula
Co3Rh3S8
Alex-ID
agm009686706
Elements
3
Sites
14
Space group
R-3m (#166)
Crystal system
trigonal
Volume
219.57
ų
Cell a
6.7689
Å
Cell b
6.7689
Å
Cell c
6.7689
Å
α angle
60.05
°
β angle
60.05
°
γ angle
60.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co3Rh3S8
Co
3.00 · 21.4%
Rh
3.00 · 21.4%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0402
eV/atom
Formation energy
-0.8019
eV/atom
Corrected total energy
-87.6725
eV
Raw total energy
-82.3648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0005
eV
DOS at Fermi level
7.5328
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

A3B3C8_4_spg166

Decomposition

Rh3S8 Co8RhS8 Rh2S3

Computed at

2024-11-03 03:58:09.833258

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: agm009686706).

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 agm009686706
data_agm009686706
_cell_length_a     6.76888
_cell_length_b     6.76888
_cell_length_c     6.76888
_cell_angle_alpha  60.05465
_cell_angle_beta   60.05465
_cell_angle_gamma  60.05465
_cell_volume       219.56973
_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
  Co1 Co 0.62497 0.62497 0.62497 1.00000
  Co2 Co 0.37503 0.37503 0.37503 1.00000
  Co3 Co 0.00000 0.00000 0.00000 1.00000
  Rh1 Rh 0.50000 0.00000 0.00000 1.00000
  Rh2 Rh 0.00000 0.00000 0.50000 1.00000
  Rh3 Rh 0.00000 0.50000 0.00000 1.00000
  S1 S 0.24716 0.24716 0.24716 1.00000
  S2 S 0.76183 0.24044 0.24044 1.00000
  S3 S 0.24044 0.24044 0.76183 1.00000
  S4 S 0.24044 0.76183 0.24044 1.00000
  S5 S 0.75284 0.75284 0.75284 1.00000
  S6 S 0.23817 0.75956 0.75956 1.00000
  S7 S 0.75956 0.75956 0.23817 1.00000
  S8 S 0.75956 0.23817 0.75956 1.00000
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