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CdCu2

Alexandria ALEX

Alex-ID: agm005509049 · Space group: Imma (#74)

Basic Information

Formula
CdCu2
Alex-ID
agm005509049
Elements
2
Sites
12
Space group
Imma (#74)
Crystal system
orthorhombic
Volume
194.05
ų
Cell a
2.8947
Å
Cell b
4.1670
Å
Cell c
16.0873
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCu2
Cu
8.00 · 66.7%
Cd
4.00 · 33.3%

Energy & Stability

Energy above hull
0.2261
eV/atom
Formation energy
0.2261
eV/atom
Corrected total energy
-34.2606
eV
Raw total energy
-34.2606
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0462
eV
DOS at Fermi level
4.5478
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_1941_spg74

Decomposition

Cu Cd

Computed at

2023-04-04 17:28:53

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: agm005509049).

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 agm005509049
data_agm005509049
_cell_length_a     2.89475
_cell_length_b     4.16701
_cell_length_c     16.08735
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       194.05252
_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
  Cu1 Cu 0.00000 0.25000 0.03906 1.00000
  Cu2 Cu 0.00000 0.25000 0.19002 1.00000
  Cu3 Cu 0.00000 0.75000 0.80998 1.00000
  Cu4 Cu 0.00000 0.75000 0.96094 1.00000
  Cu5 Cu 0.50000 0.25000 0.30998 1.00000
  Cu6 Cu 0.50000 0.25000 0.46094 1.00000
  Cu7 Cu 0.50000 0.75000 0.53906 1.00000
  Cu8 Cu 0.50000 0.75000 0.69002 1.00000
  Cd1 Cd 0.00000 0.25000 0.61782 1.00000
  Cd2 Cd 0.00000 0.75000 0.38218 1.00000
  Cd3 Cd 0.50000 0.25000 0.88218 1.00000
  Cd4 Cd 0.50000 0.75000 0.11782 1.00000
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