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Cd4Co

Alexandria ALEX

Alex-ID: agm005407702 · Space group: I4/mmm (#139)

Basic Information

Formula
Cd4Co
Alex-ID
agm005407702
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
109.89
ų
Cell a
7.8720
Å
Cell b
7.8720
Å
Cell c
7.8720
Å
α angle
151.63
°
β angle
151.63
°
γ angle
40.55
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4Co
Cd
4.00 · 80.0%
Co
1.00 · 20.0%

Energy & Stability

Energy above hull
0.5325
eV/atom
Formation energy
0.5325
eV/atom
Corrected total energy
-8.1553
eV
Raw total energy
-8.1553
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
3.5492
Total magnetisation
1.5295
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

Co Cd

Computed at

2023-03-17 12:32:10.348835

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: agm005407702).

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 agm005407702
data_agm005407702
_cell_length_a     7.87203
_cell_length_b     7.87203
_cell_length_c     7.87203
_cell_angle_alpha  151.63405
_cell_angle_beta   151.63405
_cell_angle_gamma  40.54796
_cell_volume       109.88687
_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 0.25000 0.75000 0.50000 1.00000
  Cd2 Cd 0.59069 0.59069 0.00000 1.00000
  Cd3 Cd 0.40931 0.40931 0.00000 1.00000
  Cd4 Cd 0.75000 0.25000 0.50000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
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