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CdCu

Alexandria ALEX

Alex-ID: agm004445783 · Space group: Fddd (#70)

Alexandria Database API

Basic Information

Formula
CdCu
Alex-ID
agm004445783
Elements
2
Sites
32
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
563.91
ų
Cell a
8.2270
Å
Cell b
14.0139
Å
Cell c
4.8911
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCu
Cd
16.00 · 50.0%
Cu
16.00 · 50.0%

Energy & Stability

Energy above hull
0.1879
eV/atom
Formation energy
0.1879
eV/atom
Corrected total energy
-75.3228
eV
Raw total energy
-75.3227
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
10.4666
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB_2174_spg70

Decomposition

Cu Cd

Computed at

2022-05-30 03:10:38.747135

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: agm004445783).

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 agm004445783
data_agm004445783
_cell_length_a     8.22701
_cell_length_b     14.01394
_cell_length_c     4.89109
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       563.90690
_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 0.33336 0.00000 0.00000 1.00000
  Cd2 Cd 0.66664 0.00000 0.00000 1.00000
  Cd3 Cd 0.91664 0.75000 0.25000 1.00000
  Cd4 Cd 0.58336 0.75000 0.25000 1.00000
  Cd5 Cd 0.33336 0.50000 0.50000 1.00000
  Cd6 Cd 0.66664 0.50000 0.50000 1.00000
  Cd7 Cd 0.91664 0.25000 0.75000 1.00000
  Cd8 Cd 0.58336 0.25000 0.75000 1.00000
  Cd9 Cd 0.83336 0.00000 0.50000 1.00000
  Cd10 Cd 0.16664 0.00000 0.50000 1.00000
  Cd11 Cd 0.41664 0.75000 0.75000 1.00000
  Cd12 Cd 0.08336 0.75000 0.75000 1.00000
  Cd13 Cd 0.83336 0.50000 0.00000 1.00000
  Cd14 Cd 0.16664 0.50000 0.00000 1.00000
  Cd15 Cd 0.41664 0.25000 0.25000 1.00000
  Cd16 Cd 0.08336 0.25000 0.25000 1.00000
  Cu1 Cu 0.00000 0.91474 0.00000 1.00000
  Cu2 Cu 0.00000 0.08526 0.00000 1.00000
  Cu3 Cu 0.25000 0.83526 0.25000 1.00000
  Cu4 Cu 0.25000 0.66474 0.25000 1.00000
  Cu5 Cu 0.00000 0.41474 0.50000 1.00000
  Cu6 Cu 0.00000 0.58526 0.50000 1.00000
  Cu7 Cu 0.25000 0.33526 0.75000 1.00000
  Cu8 Cu 0.25000 0.16474 0.75000 1.00000
  Cu9 Cu 0.50000 0.91474 0.50000 1.00000
  Cu10 Cu 0.50000 0.08526 0.50000 1.00000
  Cu11 Cu 0.75000 0.83526 0.75000 1.00000
  Cu12 Cu 0.75000 0.66474 0.75000 1.00000
  Cu13 Cu 0.50000 0.41474 0.00000 1.00000
  Cu14 Cu 0.50000 0.58526 0.00000 1.00000
  Cu15 Cu 0.75000 0.33526 0.25000 1.00000
  Cu16 Cu 0.75000 0.16474 0.25000 1.00000
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