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CdCuNi

Alexandria ALEX

Alex-ID: agm005691349 · Space group: Imma (#74)

Alexandria Database API

Basic Information

Formula
CdCuNi
Alex-ID
agm005691349
Elements
3
Sites
6
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
86.23
ų
Cell a
4.9426
Å
Cell b
4.9426
Å
Cell c
4.9426
Å
α angle
91.27
°
β angle
120.56
°
γ angle
118.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCuNi
Cd
2.00 · 33.3%
Cu
2.00 · 33.3%
Ni
2.00 · 33.3%

Energy & Stability

Energy above hull
0.0571
eV/atom
Formation energy
0.0452
eV/atom
Corrected total energy
-21.4637
eV
Raw total energy
-21.4637
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.2044
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC_63_spg74

Decomposition

Ni Cu Cd3Ni

Computed at

2023-06-17 22:01:21.433971

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: agm005691349).

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 agm005691349
data_agm005691349
_cell_length_a     4.94255
_cell_length_b     4.94255
_cell_length_c     4.94255
_cell_angle_alpha  91.26707
_cell_angle_beta   120.55590
_cell_angle_gamma  118.00240
_cell_volume       86.23191
_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 0.25000 0.12301 0.87301 1.00000
  Cd2 Cd 0.75000 0.87699 0.12699 1.00000
  Cu1 Cu 0.50000 0.50000 0.50000 1.00000
  Cu2 Cu 0.00000 0.50000 0.00000 1.00000
  Ni1 Ni 0.00000 0.50000 0.50000 1.00000
  Ni2 Ni 0.50000 0.00000 0.50000 1.00000
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