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Cu2Ni2Rh5

Alexandria ALEX

Alex-ID: agm010052632 · Space group: P-1 (#2)

Basic Information

Formula
Cu2Ni2Rh5
Alex-ID
agm010052632
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
118.03
ų
Cell a
4.5245
Å
Cell b
4.6240
Å
Cell c
5.9525
Å
α angle
83.02
°
β angle
75.13
°
γ angle
79.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Ni2Rh5
Cu
2.00 · 22.2%
Ni
2.00 · 22.2%
Rh
5.00 · 55.6%

Energy & Stability

Energy above hull
0.0770
eV/atom
Formation energy
0.0770
eV/atom
Corrected total energy
-55.9522
eV
Raw total energy
-55.9522
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0002
eV
DOS at Fermi level
14.9784
Total magnetisation
-0.0022
μB

Additional Information

Prototype ID

A2B2C5_1077_spg2

Decomposition

Cu Ni Rh

Computed at

2024-03-07 06:28:22.018035

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: agm010052632).

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 agm010052632
data_agm010052632
_cell_length_a     4.52449
_cell_length_b     4.62395
_cell_length_c     5.95252
_cell_angle_alpha  83.02243
_cell_angle_beta   75.13459
_cell_angle_gamma  79.63006
_cell_volume       118.02669
_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 0.34214 0.66649 0.66151 1.00000
  Cu2 Cu 0.65786 0.33351 0.33849 1.00000
  Ni1 Ni 0.45039 0.88790 0.22168 1.00000
  Ni2 Ni 0.54961 0.11210 0.77832 1.00000
  Rh1 Rh 0.22696 0.43962 0.10863 1.00000
  Rh2 Rh 0.77304 0.56038 0.89137 1.00000
  Rh3 Rh 0.10580 0.22271 0.55543 1.00000
  Rh4 Rh 0.89420 0.77729 0.44457 1.00000
  Rh5 Rh 0.00000 0.00000 0.00000 1.00000
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