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Cd(Cu3Ni)2

Alexandria ALEX

Alex-ID: agm005771615 · Space group: C2/m (#12)

Basic Information

Formula
Cd(Cu3Ni)2
Alex-ID
agm005771615
Elements
3
Sites
18
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
235.61
ų
Cell a
16.3177
Å
Cell b
11.1136
Å
Cell c
11.1136
Å
α angle
26.65
°
β angle
20.04
°
γ angle
20.04
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd(Cu3Ni)2
Cd
2.00 · 11.1%
Cu
12.00 · 66.7%
Ni
4.00 · 22.2%

Energy & Stability

Energy above hull
0.1716
eV/atom
Formation energy
0.1676
eV/atom
Corrected total energy
-71.8847
eV
Raw total energy
-71.8847
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
7.8518
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6_2022_spg12

Decomposition

Ni Cu Cd3Ni

Computed at

2023-07-13 01:12:02.881982

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: agm005771615).

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 agm005771615
data_agm005771615
_cell_length_a     16.31769
_cell_length_b     11.11356
_cell_length_c     11.11356
_cell_angle_alpha  26.65324
_cell_angle_beta   20.04090
_cell_angle_gamma  20.04089
_cell_volume       235.61047
_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
  Cd1 Cd 0.25000 0.99992 0.00008 1.00000
  Cd2 Cd 0.75000 0.00008 0.99992 1.00000
  Cu1 Cu 0.74435 0.55858 0.55843 1.00000
  Cu2 Cu 0.75565 0.44157 0.44142 1.00000
  Cu3 Cu 0.25565 0.44142 0.44157 1.00000
  Cu4 Cu 0.24435 0.55843 0.55858 1.00000
  Cu5 Cu 0.76624 0.90249 0.37168 1.00000
  Cu6 Cu 0.73376 0.62832 0.09751 1.00000
  Cu7 Cu 0.23376 0.09751 0.62832 1.00000
  Cu8 Cu 0.26624 0.37168 0.90249 1.00000
  Cu9 Cu 0.23369 0.62835 0.09759 1.00000
  Cu10 Cu 0.26631 0.90241 0.37165 1.00000
  Cu11 Cu 0.76631 0.37165 0.90241 1.00000
  Cu12 Cu 0.73369 0.09759 0.62835 1.00000
  Ni1 Ni 0.25368 0.74469 0.74469 1.00000
  Ni2 Ni 0.24632 0.25531 0.25531 1.00000
  Ni3 Ni 0.74632 0.25531 0.25531 1.00000
  Ni4 Ni 0.75368 0.74469 0.74469 1.00000
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