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Cu3Ni8RhS16

Alexandria ALEX

Alex-ID: agm021196347 · Space group: R3m (#160)

Alexandria Database API

Basic Information

Formula
Cu3Ni8RhS16
Alex-ID
agm021196347
Elements
4
Sites
28
Space group
R3m (#160)
Crystal system
trigonal
Volume
441.00
ų
Cell a
11.7441
Å
Cell b
11.7441
Å
Cell c
11.7441
Å
α angle
33.56
°
β angle
33.56
°
γ angle
33.56
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Ni8RhS16
Cu
3.00 · 10.7%
Ni
8.00 · 28.6%
Rh
1.00 · 3.6%
S
16.00 · 57.1%

Energy & Stability

Energy above hull
0.0279
eV/atom
Formation energy
-0.6838
eV/atom
Corrected total energy
-151.2880
eV
Raw total energy
-140.6727
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0555
eV
DOS at Fermi level
15.9969
Total magnetisation
-0.0002
μB

Additional Information

Prototype ID

AB3C8D16_0_spg160

Decomposition

Cu2Ni3RhS8 Cu(NiS2)2 Ni3S4

Computed at

2025-02-28 20:41:53

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: agm021196347).

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 agm021196347
data_agm021196347
_cell_length_a     11.74409
_cell_length_b     11.74409
_cell_length_c     11.74409
_cell_angle_alpha  33.56350
_cell_angle_beta   33.56350
_cell_angle_gamma  33.56350
_cell_volume       440.99838
_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 0.68772 0.68772 0.68772 1.00000
  Cu2 Cu 0.31235 0.31235 0.31235 1.00000
  Cu3 Cu 0.81274 0.81274 0.81274 1.00000
  Ni1 Ni 0.50015 0.50015 0.50015 1.00000
  Ni2 Ni 1.00000 1.00000 1.00000 1.00000
  Ni3 Ni 0.74991 0.25039 0.74991 1.00000
  Ni4 Ni 0.24992 0.75025 0.24992 1.00000
  Ni5 Ni 0.74991 0.74991 0.25039 1.00000
  Ni6 Ni 0.24992 0.24992 0.75025 1.00000
  Ni7 Ni 0.25039 0.74991 0.74991 1.00000
  Ni8 Ni 0.75025 0.24992 0.24992 1.00000
  Rh1 Rh 0.18759 0.18759 0.18759 1.00000
  S1 S 0.61865 0.61865 0.61865 1.00000
  S2 S 0.11960 0.11960 0.11960 1.00000
  S3 S 0.39298 0.84492 0.39298 1.00000
  S4 S 0.89390 0.34419 0.89390 1.00000
  S5 S 0.39298 0.39298 0.84492 1.00000
  S6 S 0.89390 0.89390 0.34419 1.00000
  S7 S 0.84492 0.39298 0.39298 1.00000
  S8 S 0.34419 0.89390 0.89390 1.00000
  S9 S 0.88113 0.88113 0.88113 1.00000
  S10 S 0.38042 0.38042 0.38042 1.00000
  S11 S 0.10798 0.65429 0.10798 1.00000
  S12 S 0.60736 0.15340 0.60736 1.00000
  S13 S 0.10798 0.10798 0.65429 1.00000
  S14 S 0.60736 0.60736 0.15340 1.00000
  S15 S 0.65429 0.10798 0.10798 1.00000
  S16 S 0.15340 0.60736 0.60736 1.00000
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