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Ni8RhS6

Alexandria ALEX

Alex-ID: agm072398733 · Space group: P-1 (#2)

Basic Information

Formula
Ni8RhS6
Alex-ID
agm072398733
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
207.09
ų
Cell a
5.9431
Å
Cell b
6.2193
Å
Cell c
6.2781
Å
α angle
71.68
°
β angle
71.29
°
γ angle
77.85
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni8RhS6
Ni
8.00 · 53.3%
Rh
1.00 · 6.7%
S
6.00 · 40.0%

Energy & Stability

Energy above hull
0.1432
eV/atom
Formation energy
-0.4910
eV/atom
Corrected total energy
-85.7526
eV
Raw total energy
-81.7718
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.0504
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB6C8_339_spg2

Decomposition

Ni3S2 Rh17S15 Rh

Computed at

2024-10-11 17:53:25.284139

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: agm072398733).

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 agm072398733
data_agm072398733
_cell_length_a     5.94307
_cell_length_b     6.21929
_cell_length_c     6.27814
_cell_angle_alpha  71.67871
_cell_angle_beta   71.29362
_cell_angle_gamma  77.84701
_cell_volume       207.09213
_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
  Ni1 Ni 0.55560 0.82983 0.31855 1.00000
  Ni2 Ni 0.44440 0.17017 0.68145 1.00000
  Ni3 Ni 0.60016 0.26967 0.16898 1.00000
  Ni4 Ni 0.83118 0.53731 0.82917 1.00000
  Ni5 Ni 0.11965 0.81943 0.57978 1.00000
  Ni6 Ni 0.39984 0.73033 0.83102 1.00000
  Ni7 Ni 0.16882 0.46269 0.17083 1.00000
  Ni8 Ni 0.88035 0.18057 0.42022 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
  S1 S 0.72314 0.85265 0.57775 1.00000
  S2 S 0.26548 0.77328 0.19452 1.00000
  S3 S 0.77778 0.53329 0.20555 1.00000
  S4 S 0.27686 0.14735 0.42225 1.00000
  S5 S 0.73452 0.22672 0.80548 1.00000
  S6 S 0.22222 0.46671 0.79445 1.00000
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