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HEAS Data Platform · Materials Science Database

Cu3NiRh

Alexandria ALEX

Alex-ID: agm005757950 · Space group: Cc (#9)

Basic Information

Formula
Cu3NiRh
Alex-ID
agm005757950
Elements
3
Sites
10
Space group
Cc (#9)
Crystal system
monoclinic
Volume
122.60
ų
Cell a
4.9171
Å
Cell b
6.2125
Å
Cell c
6.2125
Å
α angle
42.37
°
β angle
105.41
°
γ angle
105.41
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu3NiRh
Cu
6.00 · 60.0%
Ni
2.00 · 20.0%
Rh
2.00 · 20.0%

Energy & Stability

Energy above hull
0.0728
eV/atom
Formation energy
0.0728
eV/atom
Corrected total energy
-50.5020
eV
Raw total energy
-50.5020
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0046
eV
DOS at Fermi level
9.4152
Total magnetisation
0.0010
μB

Additional Information

Prototype ID

ABC3_4822_spg12

Decomposition

Cu Ni Rh

Computed at

2023-07-04 22:18:47.824543

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: agm005757950).

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 agm005757950
data_agm005757950
_cell_length_a     4.91706
_cell_length_b     6.21255
_cell_length_c     6.21250
_cell_angle_alpha  42.37138
_cell_angle_beta   105.40606
_cell_angle_gamma  105.40566
_cell_volume       122.59575
_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 0.22285 0.81177 0.98674 1.00000
  Cu2 Cu 0.72284 0.98673 0.81177 1.00000
  Cu3 Cu 0.12159 0.17943 0.00764 1.00000
  Cu4 Cu 0.62159 0.00765 0.17942 1.00000
  Cu5 Cu 0.41659 0.40854 0.57497 1.00000
  Cu6 Cu 0.91658 0.57496 0.40854 1.00000
  Ni1 Ni 0.51982 0.38052 0.21167 1.00000
  Ni2 Ni 0.01983 0.21167 0.38052 1.00000
  Rh1 Rh 0.31776 0.79120 0.60561 1.00000
  Rh2 Rh 0.81775 0.60561 0.79120 1.00000
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