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Cd5Cu

Alexandria ALEX

Alex-ID: agm003196554 · Space group: Cm (#8)

Basic Information

Formula
Cd5Cu
Alex-ID
agm003196554
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
126.04
ų
Cell a
2.9716
Å
Cell b
6.2978
Å
Cell c
7.5947
Å
α angle
66.58
°
β angle
90.00
°
γ angle
103.65
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd5Cu
Cd
5.00 · 83.3%
Cu
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0554
eV/atom
Formation energy
0.0554
eV/atom
Corrected total energy
-8.4456
eV
Raw total energy
-8.4456
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.3146
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5_26_spg12

Decomposition

Cu Cd

Computed at

2021-12-05 12:56:24.475227

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: agm003196554).

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 agm003196554
data_agm003196554
_cell_length_a     2.97163
_cell_length_b     6.29782
_cell_length_c     7.59469
_cell_angle_alpha  66.57828
_cell_angle_beta   90.00001
_cell_angle_gamma  103.64622
_cell_volume       126.03740
_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 0.03553 0.07106 0.99224 1.00000
  Cd2 Cd 0.38341 0.76681 0.78704 1.00000
  Cd3 Cd 0.70217 0.40433 0.64021 1.00000
  Cd4 Cd 0.03257 0.06514 0.40391 1.00000
  Cd5 Cd 0.31289 0.62579 0.26652 1.00000
  Cu1 Cu 0.70010 0.40021 0.07675 1.00000
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