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Cd3Ni4

Alexandria ALEX

Alex-ID: agm005487598 · Space group: P6/mmm (#191)

Alexandria Database API

Basic Information

Formula
Cd3Ni4
Alex-ID
agm005487598
Elements
2
Sites
7
Space group
P6/mmm (#191)
Crystal system
hexagonal
Volume
113.50
ų
Cell a
5.3861
Å
Cell b
5.3861
Å
Cell c
4.5178
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Ni4
Cd
3.00 · 42.9%
Ni
4.00 · 57.1%

Energy & Stability

Energy above hull
0.5240
eV/atom
Formation energy
0.5086
eV/atom
Corrected total energy
-22.3460
eV
Raw total energy
-22.3460
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0313
eV
DOS at Fermi level
8.4860
Total magnetisation
1.1181
μB

Additional Information

Prototype ID

A3B4_113_spg191

Decomposition

Cd3Ni Ni

Computed at

2023-03-18 00:11:13.157419

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: agm005487598).

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 agm005487598
data_agm005487598
_cell_length_a     5.38609
_cell_length_b     5.38609
_cell_length_c     4.51785
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00000
_cell_volume       113.50363
_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 0.50000 0.00000 1.00000
  Cd2 Cd 0.50000 0.50000 0.00000 1.00000
  Cd3 Cd 0.50000 0.00000 0.00000 1.00000
  Ni1 Ni 0.00000 0.00000 0.25347 1.00000
  Ni2 Ni 0.00000 0.00000 0.74653 1.00000
  Ni3 Ni 0.66667 0.33333 0.50000 1.00000
  Ni4 Ni 0.33333 0.66667 0.50000 1.00000
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