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HEAS Data Platform · Materials Science Database

Cu2Ni3Rh

Alexandria ALEX

Alex-ID: agm005663443 · Space group: C2/c (#15)

Basic Information

Formula
Cu2Ni3Rh
Alex-ID
agm005663443
Elements
3
Sites
12
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
142.26
ų
Cell a
5.1033
Å
Cell b
4.4548
Å
Cell c
6.7579
Å
α angle
89.98
°
β angle
112.18
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu2Ni3Rh
Cu
4.00 · 33.3%
Ni
6.00 · 50.0%
Rh
2.00 · 16.7%

Energy & Stability

Energy above hull
0.0667
eV/atom
Formation energy
0.0667
eV/atom
Corrected total energy
-65.2458
eV
Raw total energy
-65.2458
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0009
eV
DOS at Fermi level
17.7948
Total magnetisation
3.3453
μB

Additional Information

Prototype ID

AB2C3_845_spg15

Decomposition

Cu Ni Rh

Computed at

2023-08-29 17:49:50.728616

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: agm005663443).

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 agm005663443
data_agm005663443
_cell_length_a     5.10328
_cell_length_b     4.45482
_cell_length_c     6.75792
_cell_angle_alpha  89.98156
_cell_angle_beta   112.18372
_cell_angle_gamma  90.00000
_cell_volume       142.26371
_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 0.45247 0.42057 0.66194 1.00000
  Cu2 Cu 0.20947 0.92057 0.66194 1.00000
  Cu3 Cu 0.79053 0.07943 0.33806 1.00000
  Cu4 Cu 0.54753 0.57943 0.33806 1.00000
  Ni1 Ni 0.62298 0.75000 1.00000 1.00000
  Ni2 Ni 0.37702 0.25000 0.00000 1.00000
  Ni3 Ni 0.70597 0.91908 0.66391 1.00000
  Ni4 Ni 0.04206 0.58092 0.33609 1.00000
  Ni5 Ni 0.95794 0.41908 0.66391 1.00000
  Ni6 Ni 0.29403 0.08092 0.33609 1.00000
  Rh1 Rh 0.87210 0.25000 1.00000 1.00000
  Rh2 Rh 0.12790 0.75000 0.00000 1.00000
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