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Cu3(Ni2Rh)2

Alexandria ALEX

Alex-ID: agm005666376 · Space group: C2/m (#12)

Basic Information

Formula
Cu3(Ni2Rh)2
Alex-ID
agm005666376
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
108.89
ų
Cell a
3.6354
Å
Cell b
5.7727
Å
Cell c
6.8064
Å
α angle
114.92
°
β angle
74.51
°
γ angle
71.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3(Ni2Rh)2
Cu
3.00 · 33.3%
Ni
4.00 · 44.4%
Rh
2.00 · 22.2%

Energy & Stability

Energy above hull
0.0832
eV/atom
Formation energy
0.0832
eV/atom
Corrected total energy
-49.5692
eV
Raw total energy
-49.5692
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
12.7311
Total magnetisation
3.8206
μB

Additional Information

Prototype ID

A2B3C4_899_spg2

Decomposition

Cu Ni Rh

Computed at

2023-06-27 17:58:45.683077

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: agm005666376).

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 agm005666376
data_agm005666376
_cell_length_a     3.63535
_cell_length_b     5.77269
_cell_length_c     6.80640
_cell_angle_alpha  114.92170
_cell_angle_beta   74.51098
_cell_angle_gamma  71.64676
_cell_volume       108.88581
_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 0.00000 0.00000 0.00000 1.00000
  Cu2 Cu 0.55716 0.55853 0.32716 1.00000
  Cu3 Cu 0.44284 0.44147 0.67284 1.00000
  Ni1 Ni 0.89139 0.88623 0.33100 1.00000
  Ni2 Ni 0.10861 0.11377 0.66900 1.00000
  Ni3 Ni 0.67249 0.65656 0.99847 1.00000
  Ni4 Ni 0.32751 0.34344 0.00153 1.00000
  Rh1 Rh 0.77149 0.78718 0.66983 1.00000
  Rh2 Rh 0.22851 0.21282 0.33017 1.00000
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