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Cd2Cu

Alexandria ALEX

Alex-ID: agm002146397 · Space group: Fddd (#70)

Basic Information

Formula
Cd2Cu
Alex-ID
agm002146397
Elements
2
Sites
12
Space group
Fddd (#70)
Crystal system
orthorhombic
Volume
225.54
ų
Cell a
5.2580
Å
Cell b
5.2580
Å
Cell c
9.7143
Å
α angle
97.86
°
β angle
97.86
°
γ angle
119.27
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Cu
Cu
4.00 · 33.3%
Cd
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0392
eV/atom
Formation energy
0.0392
eV/atom
Corrected total energy
-23.5577
eV
Raw total energy
-23.5577
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0144
eV
DOS at Fermi level
3.1217
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_212_spg70

Decomposition

Cu Cd

Computed at

2018-06-12 00:08:08

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: agm002146397).

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 agm002146397
data_agm002146397
_cell_length_a     5.25801
_cell_length_b     5.25801
_cell_length_c     9.71429
_cell_angle_alpha  97.86321
_cell_angle_beta   97.86321
_cell_angle_gamma  119.26945
_cell_volume       225.53660
_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 0.00217 0.25282 0.50421 1.00000
  Cu2 Cu 0.74718 0.99783 0.99579 1.00000
  Cu3 Cu 0.99783 0.74718 0.49579 1.00000
  Cu4 Cu 0.25282 0.00217 0.00421 1.00000
  Cd1 Cd 0.45829 0.70816 0.41497 1.00000
  Cd2 Cd 0.29184 0.54171 0.08503 1.00000
  Cd3 Cd 0.54171 0.29184 0.58503 1.00000
  Cd4 Cd 0.70816 0.45829 0.91497 1.00000
  Cd5 Cd 0.29172 0.70828 0.75000 1.00000
  Cd6 Cd 0.95856 0.04144 0.75000 1.00000
  Cd7 Cd 0.70828 0.29172 0.25000 1.00000
  Cd8 Cd 0.04144 0.95856 0.25000 1.00000
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