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CdNi6

Alexandria ALEX

Alex-ID: agm005404935 · Space group: Im-3m (#229)

Basic Information

Formula
CdNi6
Alex-ID
agm005404935
Elements
2
Sites
7
Space group
Im-3m (#229)
Crystal system
cubic
Volume
118.74
ų
Cell a
5.3630
Å
Cell b
5.3630
Å
Cell c
5.3630
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdNi6
Cd
1.00 · 14.3%
Ni
6.00 · 85.7%

Energy & Stability

Energy above hull
0.8685
eV/atom
Formation energy
0.8634
eV/atom
Corrected total energy
-29.5834
eV
Raw total energy
-29.5834
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0303
eV
DOS at Fermi level
7.1810
Total magnetisation
4.2941
μB

Additional Information

Prototype ID

AB6_105_spg229

Decomposition

Cd3Ni Ni

Computed at

2022-12-15 19:45:47.337164

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: agm005404935).

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 agm005404935
data_agm005404935
_cell_length_a     5.36303
_cell_length_b     5.36303
_cell_length_c     5.36303
_cell_angle_alpha  109.47122
_cell_angle_beta   109.47122
_cell_angle_gamma  109.47122
_cell_volume       118.74330
_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
  Ni1 Ni 0.25000 0.75000 0.50000 1.00000
  Ni2 Ni 0.50000 0.75000 0.25000 1.00000
  Ni3 Ni 0.25000 0.50000 0.75000 1.00000
  Ni4 Ni 0.75000 0.25000 0.50000 1.00000
  Ni5 Ni 0.50000 0.25000 0.75000 1.00000
  Ni6 Ni 0.75000 0.50000 0.25000 1.00000
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