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Cd5Ni7

Alexandria ALEX

Alex-ID: agm025866463 · Space group: R-3m (#166)

Basic Information

Formula
Cd5Ni7
Alex-ID
agm025866463
Elements
2
Sites
12
Space group
R-3m (#166)
Crystal system
trigonal
Volume
182.05
ų
Cell a
8.7623
Å
Cell b
8.7623
Å
Cell c
8.7623
Å
α angle
33.45
°
β angle
33.45
°
γ angle
33.45
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5Ni7
Cd
5.00 · 41.7%
Ni
7.00 · 58.3%

Energy & Stability

Energy above hull
0.1411
eV/atom
Formation energy
0.1261
eV/atom
Corrected total energy
-43.5916
eV
Raw total energy
-43.5916
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0012
eV
DOS at Fermi level
13.2703
Total magnetisation
0.6739
μB

Additional Information

Prototype ID

A5B7_685_spg166

Decomposition

Cd3Ni Ni

Computed at

2025-05-17 05:54:19

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: agm025866463).

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 agm025866463
data_agm025866463
_cell_length_a     8.76232
_cell_length_b     8.76232
_cell_length_c     8.76232
_cell_angle_alpha  33.45123
_cell_angle_beta   33.45123
_cell_angle_gamma  33.45123
_cell_volume       182.04809
_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 0.00000 0.00000 0.00000 1.00000
  Cd2 Cd 0.14090 0.14090 0.14090 1.00000
  Cd3 Cd 0.85910 0.85910 0.85910 1.00000
  Cd4 Cd 0.33502 0.33502 0.33502 1.00000
  Cd5 Cd 0.66498 0.66498 0.66498 1.00000
  Ni1 Ni 0.50000 0.50000 0.50000 1.00000
  Ni2 Ni 0.08470 0.59392 0.59392 1.00000
  Ni3 Ni 0.59392 0.59392 0.08470 1.00000
  Ni4 Ni 0.59392 0.08470 0.59392 1.00000
  Ni5 Ni 0.91530 0.40608 0.40608 1.00000
  Ni6 Ni 0.40608 0.91530 0.40608 1.00000
  Ni7 Ni 0.40608 0.40608 0.91530 1.00000
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