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CuNi(RhS2)4

Alexandria ALEX

Alex-ID: agm010430833 · Space group: F-43m (#216)

Basic Information

Formula
CuNi(RhS2)4
Alex-ID
agm010430833
Elements
4
Sites
14
Space group
F-43m (#216)
Crystal system
cubic
Volume
236.07
ų
Cell a
6.9372
Å
Cell b
6.9372
Å
Cell c
6.9372
Å
α angle
60.00
°
β angle
60.00
°
γ angle
60.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuNi(RhS2)4
Cu
1.00 · 7.1%
Ni
1.00 · 7.1%
Rh
4.00 · 28.6%
S
8.00 · 57.1%

Energy & Stability

Energy above hull
0.0092
eV/atom
Formation energy
-0.8149
eV/atom
Corrected total energy
-83.7778
eV
Raw total energy
-78.4701
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7550
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

ABC4D8_591_spg216

Decomposition

CuNi(RhS2)4

Computed at

2024-08-25 00:10:42.876033

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: agm010430833).

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 agm010430833
data_agm010430833
_cell_length_a     6.93717
_cell_length_b     6.93717
_cell_length_c     6.93717
_cell_angle_alpha  60.00000
_cell_angle_beta   60.00000
_cell_angle_gamma  60.00000
_cell_volume       236.06516
_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
  Cu1 Cu 0.75000 0.75000 0.75000 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Rh1 Rh 0.62478 0.12507 0.12507 1.00000
  Rh2 Rh 0.12507 0.62478 0.12507 1.00000
  Rh3 Rh 0.12507 0.12507 0.12507 1.00000
  Rh4 Rh 0.12507 0.12507 0.62478 1.00000
  S1 S 0.34859 0.88380 0.88380 1.00000
  S2 S 0.88380 0.34859 0.88380 1.00000
  S3 S 0.88380 0.88380 0.88380 1.00000
  S4 S 0.88380 0.88380 0.34859 1.00000
  S5 S 0.89187 0.36938 0.36938 1.00000
  S6 S 0.36938 0.89187 0.36938 1.00000
  S7 S 0.36938 0.36938 0.36938 1.00000
  S8 S 0.36938 0.36938 0.89187 1.00000
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