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Cd2Ni3

Alexandria ALEX

Alex-ID: agm005508347 · Space group: Fdd2 (#43)

Basic Information

Formula
Cd2Ni3
Alex-ID
agm005508347
Elements
2
Sites
10
Space group
Fdd2 (#43)
Crystal system
orthorhombic
Volume
148.34
ų
Cell a
7.9190
Å
Cell b
7.0542
Å
Cell c
5.1004
Å
α angle
79.54
°
β angle
61.16
°
γ angle
39.30
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Ni3
Cd
4.00 · 40.0%
Ni
6.00 · 60.0%

Energy & Stability

Energy above hull
0.1391
eV/atom
Formation energy
0.1248
eV/atom
Corrected total energy
-37.1496
eV
Raw total energy
-37.1496
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0078
eV
DOS at Fermi level
13.6429
Total magnetisation
0.4334
μB

Additional Information

Prototype ID

A2B3_55_spg43

Decomposition

Cd3Ni Ni

Computed at

2023-03-20 11:46:30.476167

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: agm005508347).

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 agm005508347
data_agm005508347
_cell_length_a     7.91899
_cell_length_b     7.05418
_cell_length_c     5.10035
_cell_angle_alpha  79.53940
_cell_angle_beta   61.16202
_cell_angle_gamma  39.29858
_cell_volume       148.34060
_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 0.37864 0.51748 0.25335 1.00000
  Cd2 Cd 0.85053 0.25335 0.51748 1.00000
  Cd3 Cd 0.73252 0.87136 0.39947 1.00000
  Cd4 Cd 0.99665 0.39947 0.87136 1.00000
  Ni1 Ni 0.32517 0.44619 0.81015 1.00000
  Ni2 Ni 0.41848 0.81015 0.44619 1.00000
  Ni3 Ni 0.80381 0.92483 0.83152 1.00000
  Ni4 Ni 0.43985 0.83152 0.92483 1.00000
  Ni5 Ni 0.02717 0.97283 0.97283 1.00000
  Ni6 Ni 0.27717 0.22283 0.22283 1.00000
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