Navigation

HEAS Data Platform · Materials Science Database

Cd3Ni2

Alexandria ALEX

Alex-ID: agm005507713 · Space group: Fdd2 (#43)

Basic Information

Formula
Cd3Ni2
Alex-ID
agm005507713
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
167.05
ų
Cell a
8.2454
Å
Cell b
7.2074
Å
Cell c
5.4387
Å
α angle
80.05
°
β angle
59.43
°
γ angle
40.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd3Ni2
Cd
6.00 · 60.0%
Ni
4.00 · 40.0%

Energy & Stability

Energy above hull
0.1551
eV/atom
Formation energy
0.1336
eV/atom
Corrected total energy
-27.3412
eV
Raw total energy
-27.3412
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0110
eV
DOS at Fermi level
7.3917
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Cd3Ni Ni

Computed at

2023-03-20 11:26:36.468241

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: agm005507713).

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 agm005507713
data_agm005507713
_cell_length_a     8.24536
_cell_length_b     7.20741
_cell_length_c     5.43874
_cell_angle_alpha  80.05427
_cell_angle_beta   59.42679
_cell_angle_gamma  40.51895
_cell_volume       167.05108
_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 0.36213 0.42837 0.73646 1.00000
  Cd2 Cd 0.47304 0.73646 0.42837 1.00000
  Cd3 Cd 0.82163 0.88787 0.77696 1.00000
  Cd4 Cd 0.51354 0.77696 0.88787 1.00000
  Cd5 Cd 0.91653 0.08347 0.08347 1.00000
  Cd6 Cd 0.16653 0.33347 0.33347 1.00000
  Ni1 Ni 0.35216 0.55560 0.19610 1.00000
  Ni2 Ni 0.89614 0.19610 0.55560 1.00000
  Ni3 Ni 0.69440 0.89784 0.35386 1.00000
  Ni4 Ni 0.05390 0.35386 0.89784 1.00000
Get direct link