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CuNi3(RhS2)8

Alexandria ALEX

Alex-ID: agm010429932 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
CuNi3(RhS2)8
Alex-ID
agm010429932
Elements
4
Sites
28
Space group
R3m (#160)
Crystal system
trigonal
Volume
466.83
ų
Cell a
11.9571
Å
Cell b
11.9571
Å
Cell c
11.9571
Å
α angle
33.62
°
β angle
33.62
°
γ angle
33.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CuNi3(RhS2)8
Cu
1.00 · 3.6%
Ni
3.00 · 10.7%
Rh
8.00 · 28.6%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0021
eV/atom
Formation energy
-0.8283
eV/atom
Corrected total energy
-169.5547
eV
Raw total energy
-158.9393
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
16.8145
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C8D16_0_spg160

Decomposition

CuNi(RhS2)4 Ni(RhS2)2

Computed at

2024-08-25 00:10:49.567851

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: agm010429932).

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 agm010429932
data_agm010429932
_cell_length_a     11.95715
_cell_length_b     11.95715
_cell_length_c     11.95715
_cell_angle_alpha  33.61861
_cell_angle_beta   33.61861
_cell_angle_gamma  33.61861
_cell_volume       466.83041
_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 0.43745 0.43745 0.43745 1.00000
  Ni1 Ni 0.56225 0.56225 0.56225 1.00000
  Ni2 Ni 0.06246 0.06246 0.06246 1.00000
  Ni3 Ni 0.93777 0.93777 0.93777 1.00000
  Rh1 Rh 0.25053 0.25053 0.25053 1.00000
  Rh2 Rh 0.74969 0.74969 0.74969 1.00000
  Rh3 Rh 0.50128 0.00070 0.00070 1.00000
  Rh4 Rh 0.99899 0.49910 0.49910 1.00000
  Rh5 Rh 0.49910 0.49910 0.99899 1.00000
  Rh6 Rh 0.00070 0.00070 0.50128 1.00000
  Rh7 Rh 0.49910 0.99899 0.49910 1.00000
  Rh8 Rh 0.00070 0.50128 0.00070 1.00000
  S1 S 0.87283 0.87283 0.87283 1.00000
  S2 S 0.37001 0.37001 0.37001 1.00000
  S3 S 0.61329 0.13185 0.13185 1.00000
  S4 S 0.10266 0.63873 0.63873 1.00000
  S5 S 0.13185 0.13185 0.61329 1.00000
  S6 S 0.63873 0.63873 0.10266 1.00000
  S7 S 0.13185 0.61329 0.13185 1.00000
  S8 S 0.63873 0.10266 0.63873 1.00000
  S9 S 0.62735 0.62735 0.62735 1.00000
  S10 S 0.12810 0.12810 0.12810 1.00000
  S11 S 0.88837 0.36749 0.36749 1.00000
  S12 S 0.38863 0.86630 0.86630 1.00000
  S13 S 0.36749 0.36749 0.88837 1.00000
  S14 S 0.86630 0.86630 0.38863 1.00000
  S15 S 0.36749 0.88837 0.36749 1.00000
  S16 S 0.86630 0.38863 0.86630 1.00000
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