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HEAS Data Platform · Materials Science Database

Cu3Ni2Rh

Alexandria ALEX

Alex-ID: agm005698005 · Space group: P4_132 (#213)

Alexandria Database API

Basic Information

Formula
Cu3Ni2Rh
Alex-ID
agm005698005
Elements
3
Sites
24
Space group
P4_132 (#213)
Crystal system
cubic
Volume
309.16
ų
Cell a
6.7618
Å
Cell b
6.7618
Å
Cell c
6.7618
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3Ni2Rh
Cu
12.00 · 50.0%
Ni
8.00 · 33.3%
Rh
4.00 · 16.7%

Energy & Stability

Energy above hull
0.3365
eV/atom
Formation energy
0.3365
eV/atom
Corrected total energy
-117.5193
eV
Raw total energy
-117.5193
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
26.2598
Total magnetisation
5.9084
μB

Additional Information

Prototype ID

AB2C3_752_spg212

Decomposition

Cu Ni Rh

Computed at

2023-08-23 03:39:42.453043

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: agm005698005).

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 agm005698005
data_agm005698005
_cell_length_a     6.76178
_cell_length_b     6.76178
_cell_length_c     6.76178
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       309.15959
_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 0.62500 0.38908 0.63908 1.00000
  Cu2 Cu 0.61092 0.13908 0.87500 1.00000
  Cu3 Cu 0.63908 0.62500 0.38908 1.00000
  Cu4 Cu 0.86092 0.37500 0.88908 1.00000
  Cu5 Cu 0.38908 0.63908 0.62500 1.00000
  Cu6 Cu 0.36092 0.12500 0.11092 1.00000
  Cu7 Cu 0.13908 0.87500 0.61092 1.00000
  Cu8 Cu 0.88908 0.86092 0.37500 1.00000
  Cu9 Cu 0.11092 0.36092 0.12500 1.00000
  Cu10 Cu 0.87500 0.61092 0.13908 1.00000
  Cu11 Cu 0.37500 0.88908 0.86092 1.00000
  Cu12 Cu 0.12500 0.11092 0.36092 1.00000
  Ni1 Ni 0.48751 0.51249 0.01249 1.00000
  Ni2 Ni 0.76249 0.76249 0.76249 1.00000
  Ni3 Ni 0.01249 0.48751 0.51249 1.00000
  Ni4 Ni 0.51249 0.01249 0.48751 1.00000
  Ni5 Ni 0.26249 0.73751 0.23751 1.00000
  Ni6 Ni 0.73751 0.23751 0.26249 1.00000
  Ni7 Ni 0.23751 0.26249 0.73751 1.00000
  Ni8 Ni 0.98751 0.98751 0.98751 1.00000
  Rh1 Rh 0.87500 0.12500 0.62500 1.00000
  Rh2 Rh 0.12500 0.62500 0.87500 1.00000
  Rh3 Rh 0.62500 0.87500 0.12500 1.00000
  Rh4 Rh 0.37500 0.37500 0.37500 1.00000
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