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Cu4Ni8Rh

Alexandria ALEX

Alex-ID: agm098046582 · Space group: Pm (#6)

Basic Information

Formula
Cu4Ni8Rh
Alex-ID
agm098046582
Elements
3
Sites
13
Space group
Pm (#6)
Crystal system
monoclinic
Volume
155.96
ų
Cell a
6.6575
Å
Cell b
4.1039
Å
Cell c
6.6112
Å
α angle
90.00
°
β angle
120.29
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cu4Ni8Rh
Cu
4.00 · 30.8%
Ni
8.00 · 61.5%
Rh
1.00 · 7.7%

Energy & Stability

Energy above hull
0.1611
eV/atom
Formation energy
0.1611
eV/atom
Corrected total energy
-68.1677
eV
Raw total energy
-68.1676
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0006
eV
DOS at Fermi level
19.8613
Total magnetisation
4.1192
μB

Additional Information

Prototype ID

AB4C8_1200_spg6

Decomposition

Cu Ni Rh

Computed at

2025-06-17 10:57:58

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: agm098046582).

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 agm098046582
data_agm098046582
_cell_length_a     6.65750
_cell_length_b     4.10392
_cell_length_c     6.61117
_cell_angle_alpha  90.00000
_cell_angle_beta   120.29417
_cell_angle_gamma  90.00000
_cell_volume       155.96369
_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 0.04275 0.00000 0.81110 1.00000
  Cu2 Cu 0.47119 0.00000 0.95682 1.00000
  Cu3 Cu 0.62147 0.00000 0.68539 1.00000
  Cu4 Cu 0.75553 0.00000 0.38098 1.00000
  Ni1 Ni 0.94468 0.50000 0.34422 1.00000
  Ni2 Ni 0.32387 0.00000 0.24562 1.00000
  Ni3 Ni 0.17836 0.00000 0.51373 1.00000
  Ni4 Ni 0.79724 0.50000 0.62547 1.00000
  Ni5 Ni 0.37819 0.50000 0.49133 1.00000
  Ni6 Ni 0.51711 0.50000 0.19837 1.00000
  Ni7 Ni 0.66173 0.50000 0.92285 1.00000
  Ni8 Ni 0.22901 0.50000 0.76301 1.00000
  Rh1 Rh 0.07887 0.50000 0.06112 1.00000
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