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Ni(RhS)2

Alexandria ALEX

Alex-ID: agm002236741 · Space group: Ibam (#72)

Basic Information

Formula
Ni(RhS)2
Alex-ID
agm002236741
Elements
3
Sites
10
Space group
Ibam (#72)
Crystal system
orthorhombic
Volume
138.15
ų
Cell a
4.7895
Å
Cell b
5.8277
Å
Cell c
6.2233
Å
α angle
117.92
°
β angle
112.64
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ni(RhS)2
Ni
2.00 · 20.0%
S
4.00 · 40.0%
Rh
4.00 · 40.0%

Energy & Stability

Energy above hull
0.0874
eV/atom
Formation energy
-0.5443
eV/atom
Corrected total energy
-62.9264
eV
Raw total energy
-60.2725
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0986
eV
DOS at Fermi level
4.5629
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C2_30_spg72

Decomposition

Rh17S15 Ni3S2 Rh

Computed at

2023-03-26 22:29:41.176365

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: agm002236741).

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 agm002236741
data_agm002236741
_cell_length_a     4.78946
_cell_length_b     5.82772
_cell_length_c     6.22326
_cell_angle_alpha  117.91989
_cell_angle_beta   112.64435
_cell_angle_gamma  90.00014
_cell_volume       138.14670
_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 0.74999 0.99912 0.99998 1.00000
  Ni2 Ni 0.25001 0.00088 0.00002 1.00000
  S1 S 0.35719 0.08645 0.71316 1.00000
  S2 S 0.64282 0.91355 0.28684 1.00000
  S3 S 0.14282 0.37329 0.28684 1.00000
  S4 S 0.85719 0.62671 0.71316 1.00000
  Rh1 Rh 0.62223 0.50199 0.24279 1.00000
  Rh2 Rh 0.87777 0.25921 0.75722 1.00000
  Rh3 Rh 0.12224 0.74079 0.24278 1.00000
  Rh4 Rh 0.37777 0.49801 0.75721 1.00000
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