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Co8CuNi(RhS8)2

Alexandria ALEX

Alex-ID: agm010433722 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Co8CuNi(RhS8)2
Alex-ID
agm010433722
Elements
5
Sites
28
Space group
R3m (#160)
Crystal system
trigonal
Volume
422.61
ų
Cell a
11.5873
Å
Cell b
11.5873
Å
Cell c
11.5873
Å
α angle
33.52
°
β angle
33.52
°
γ angle
33.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co8CuNi(RhS8)2
Co
8.00 · 28.6%
Cu
1.00 · 3.6%
Ni
1.00 · 3.6%
Rh
2.00 · 7.1%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0268
eV/atom
Formation energy
-0.7928
eV/atom
Corrected total energy
-169.8744
eV
Raw total energy
-159.2590
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
20.4515
Total magnetisation
0.0003
μB

Additional Information

Prototype ID

ABC2D8E16_0_spg160

Decomposition

Rh3S8 Co4CuNiS8 Co8RhS8

Computed at

2024-08-25 00:10:18.588691

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: agm010433722).

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 agm010433722
data_agm010433722
_cell_length_a     11.58730
_cell_length_b     11.58730
_cell_length_c     11.58730
_cell_angle_alpha  33.52185
_cell_angle_beta   33.52185
_cell_angle_gamma  33.52185
_cell_volume       422.61416
_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 0.24944 0.24944 0.24944 1.00000
  Co2 Co 0.75011 0.75011 0.75011 1.00000
  Co3 Co 0.99788 0.49902 0.49902 1.00000
  Co4 Co 0.50230 0.00120 0.00120 1.00000
  Co5 Co 0.49902 0.49902 0.99788 1.00000
  Co6 Co 0.00120 0.00120 0.50230 1.00000
  Co7 Co 0.49902 0.99788 0.49902 1.00000
  Co8 Co 0.00120 0.50230 0.00120 1.00000
  Cu1 Cu 0.93778 0.93778 0.93778 1.00000
  Ni1 Ni 0.56239 0.56239 0.56239 1.00000
  Rh1 Rh 0.43740 0.43740 0.43740 1.00000
  Rh2 Rh 0.06277 0.06277 0.06277 1.00000
  S1 S 0.86932 0.86932 0.86932 1.00000
  S2 S 0.36813 0.36813 0.36813 1.00000
  S3 S 0.59242 0.14392 0.14392 1.00000
  S4 S 0.09244 0.64465 0.64465 1.00000
  S5 S 0.14392 0.14392 0.59242 1.00000
  S6 S 0.64465 0.64465 0.09244 1.00000
  S7 S 0.14392 0.59242 0.14392 1.00000
  S8 S 0.64465 0.09244 0.64465 1.00000
  S9 S 0.62893 0.62893 0.62893 1.00000
  S10 S 0.13268 0.13268 0.13268 1.00000
  S11 S 0.89783 0.36138 0.36138 1.00000
  S12 S 0.40741 0.85519 0.85519 1.00000
  S13 S 0.36138 0.36138 0.89783 1.00000
  S14 S 0.85519 0.85519 0.40741 1.00000
  S15 S 0.36138 0.89783 0.36138 1.00000
  S16 S 0.85519 0.40741 0.85519 1.00000
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