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Cd3Ni5

Alexandria ALEX

Alex-ID: agm005495099 · Space group: Cmmm (#65)

Alexandria Database API

Basic Information

Formula
Cd3Ni5
Alex-ID
agm005495099
Elements
2
Sites
8
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
113.47
ų
Cell a
5.3646
Å
Cell b
5.3646
Å
Cell c
3.9678
Å
α angle
90.00
°
β angle
90.00
°
γ angle
96.43
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Ni5
Cd
3.00 · 37.5%
Ni
5.00 · 62.5%

Energy & Stability

Energy above hull
0.1486
eV/atom
Formation energy
0.1351
eV/atom
Corrected total energy
-30.6090
eV
Raw total energy
-30.6090
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0019
eV
DOS at Fermi level
9.9503
Total magnetisation
0.5471
μB

Additional Information

Prototype ID

A3B5_3_spg65

Decomposition

Cd3Ni Ni

Computed at

2023-03-19 02:48:22.149632

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: agm005495099).

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 agm005495099
data_agm005495099
_cell_length_a     5.36464
_cell_length_b     5.36464
_cell_length_c     3.96779
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  96.43473
_cell_volume       113.47087
_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 0.50000 0.50000 0.00000 1.00000
  Cd2 Cd 0.76170 0.23830 0.50000 1.00000
  Cd3 Cd 0.23830 0.76170 0.50000 1.00000
  Ni1 Ni 0.00000 0.00000 0.00000 1.00000
  Ni2 Ni 0.50000 0.00000 0.00000 1.00000
  Ni3 Ni 0.00000 0.50000 0.00000 1.00000
  Ni4 Ni 0.75525 0.75525 0.50000 1.00000
  Ni5 Ni 0.24475 0.24475 0.50000 1.00000
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