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CdNi

Alexandria ALEX

Alex-ID: agm005446107 · Space group: C2/m (#12)

Basic Information

Formula
CdNi
Alex-ID
agm005446107
Elements
2
Sites
6
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
94.22
ų
Cell a
5.3604
Å
Cell b
5.3604
Å
Cell c
6.6809
Å
α angle
70.18
°
β angle
70.18
°
γ angle
31.63
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdNi
Cd
3.00 · 50.0%
Ni
3.00 · 50.0%

Energy & Stability

Energy above hull
0.1469
eV/atom
Formation energy
0.1290
eV/atom
Corrected total energy
-19.3485
eV
Raw total energy
-19.3485
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0081
eV
DOS at Fermi level
5.6652
Total magnetisation
0.2505
μB

Additional Information

Prototype ID

AB_37_spg8

Decomposition

Cd3Ni Ni

Computed at

2023-03-21 16:22:35.044383

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: agm005446107).

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 agm005446107
data_agm005446107
_cell_length_a     5.36041
_cell_length_b     5.36041
_cell_length_c     6.68088
_cell_angle_alpha  70.18376
_cell_angle_beta   70.18376
_cell_angle_gamma  31.63182
_cell_volume       94.22302
_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 0.18432 0.18432 0.71093 1.00000
  Cd2 Cd 0.50000 0.50000 0.50000 1.00000
  Cd3 Cd 0.81568 0.81568 0.28907 1.00000
  Ni1 Ni 0.15044 0.15044 0.13330 1.00000
  Ni2 Ni 0.50000 0.50000 0.00000 1.00000
  Ni3 Ni 0.84956 0.84956 0.86670 1.00000
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