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Cu2Ni6Rh

Alexandria ALEX

Alex-ID: agm003496367 · Space group: C2/m (#12)

Basic Information

Formula
Cu2Ni6Rh
Alex-ID
agm003496367
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
107.84
ų
Cell a
6.3272
Å
Cell b
4.3993
Å
Cell c
4.3993
Å
α angle
68.79
°
β angle
74.29
°
γ angle
74.29
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Ni6Rh
Cu
2.00 · 22.2%
Ni
6.00 · 66.7%
Rh
1.00 · 11.1%

Energy & Stability

Energy above hull
0.1934
eV/atom
Formation energy
0.1934
eV/atom
Corrected total energy
-48.6340
eV
Raw total energy
-48.6340
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0001
eV
DOS at Fermi level
14.2924
Total magnetisation
4.6984
μB

Additional Information

Prototype ID

AB2C6_675_spg12

Decomposition

Cu Ni Rh

Computed at

2022-03-01 10:00:23.880026

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: agm003496367).

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 agm003496367
data_agm003496367
_cell_length_a     6.32722
_cell_length_b     4.39932
_cell_length_c     4.39932
_cell_angle_alpha  68.78631
_cell_angle_beta   74.29427
_cell_angle_gamma  74.29427
_cell_volume       107.84177
_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 0.91416 0.66875 0.66875 1.00000
  Cu2 Cu 0.08584 0.33125 0.33125 1.00000
  Ni1 Ni 0.30313 0.32093 0.78980 1.00000
  Ni2 Ni 0.48299 0.76464 0.76464 1.00000
  Ni3 Ni 0.30313 0.78980 0.32093 1.00000
  Ni4 Ni 0.69687 0.67907 0.21020 1.00000
  Ni5 Ni 0.51701 0.23536 0.23536 1.00000
  Ni6 Ni 0.69687 0.21020 0.67907 1.00000
  Rh1 Rh 0.00000 0.00000 0.00000 1.00000
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