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Cu5(Ni2Rh)2

Alexandria ALEX

Alex-ID: agm005676748 · Space group: C2/m (#12)

Basic Information

Formula
Cu5(Ni2Rh)2
Alex-ID
agm005676748
Elements
3
Sites
11
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
133.77
ų
Cell a
2.5577
Å
Cell b
8.3409
Å
Cell c
6.4266
Å
α angle
95.25
°
β angle
101.48
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu5(Ni2Rh)2
Cu
5.00 · 45.5%
Ni
4.00 · 36.4%
Rh
2.00 · 18.2%

Energy & Stability

Energy above hull
0.1233
eV/atom
Formation energy
0.1233
eV/atom
Corrected total energy
-57.2819
eV
Raw total energy
-57.2819
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0056
eV
DOS at Fermi level
14.7355
Total magnetisation
2.1805
μB

Additional Information

Prototype ID

A2B4C5_643_spg12

Decomposition

Cu Ni Rh

Computed at

2023-06-22 07:14:18.492548

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: agm005676748).

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 agm005676748
data_agm005676748
_cell_length_a     2.55770
_cell_length_b     8.34090
_cell_length_c     6.42657
_cell_angle_alpha  95.25077
_cell_angle_beta   101.47806
_cell_angle_gamma  90.00001
_cell_volume       133.77230
_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 0.90572 0.45737 0.81145 1.00000
  Cu2 Cu 0.09428 0.54263 0.18855 1.00000
  Cu3 Cu 0.82459 0.93843 0.64919 1.00000
  Cu4 Cu 0.50000 0.00000 0.00000 1.00000
  Cu5 Cu 0.17541 0.06157 0.35081 1.00000
  Ni1 Ni 0.36148 0.20300 0.72296 1.00000
  Ni2 Ni 0.96591 0.74502 0.93182 1.00000
  Ni3 Ni 0.63852 0.79700 0.27704 1.00000
  Ni4 Ni 0.03409 0.25498 0.06818 1.00000
  Rh1 Rh 0.71015 0.34508 0.42030 1.00000
  Rh2 Rh 0.28985 0.65492 0.57970 1.00000
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