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CdCo5

Alexandria ALEX

Alex-ID: agm005447221 · Space group: Cm (#8)

Basic Information

Formula
CdCo5
Alex-ID
agm005447221
Elements
2
Sites
6
Space group
Cm (#8)
Crystal system
monoclinic
Volume
74.77
ų
Cell a
4.9270
Å
Cell b
4.9270
Å
Cell c
6.1541
Å
α angle
73.12
°
β angle
73.12
°
γ angle
31.67
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CdCo5
Cd
1.00 · 16.7%
Co
5.00 · 83.3%

Energy & Stability

Energy above hull
0.2290
eV/atom
Formation energy
0.2290
eV/atom
Corrected total energy
-35.1687
eV
Raw total energy
-35.1687
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0199
eV
DOS at Fermi level
6.4192
Total magnetisation
8.1388
μB

Additional Information

Prototype ID

AB5_2_spg8

Decomposition

Co Cd

Computed at

2023-03-20 14:43:17.119126

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: agm005447221).

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 agm005447221
data_agm005447221
_cell_length_a     4.92697
_cell_length_b     4.92697
_cell_length_c     6.15414
_cell_angle_alpha  73.12210
_cell_angle_beta   73.12210
_cell_angle_gamma  31.66843
_cell_volume       74.77429
_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 0.98099 0.98099 0.02807 1.00000
  Co1 Co 0.64065 0.64065 0.26798 1.00000
  Co2 Co 0.32047 0.32047 0.38733 1.00000
  Co3 Co 0.95687 0.95687 0.58674 1.00000
  Co4 Co 0.65963 0.65963 0.66624 1.00000
  Co5 Co 0.27473 0.27473 0.89697 1.00000
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