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Cd4Co5

Alexandria ALEX

Alex-ID: agm005504649 · Space group: I4/mmm (#139)

Basic Information

Formula
Cd4Co5
Alex-ID
agm005504649
Elements
2
Sites
9
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
139.28
ų
Cell a
6.2102
Å
Cell b
6.2102
Å
Cell c
6.2102
Å
α angle
96.07
°
β angle
96.07
°
γ angle
142.05
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4Co5
Cd
4.00 · 44.4%
Co
5.00 · 55.6%

Energy & Stability

Energy above hull
0.3128
eV/atom
Formation energy
0.3128
eV/atom
Corrected total energy
-36.4975
eV
Raw total energy
-36.4975
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0069
eV
DOS at Fermi level
10.8552
Total magnetisation
7.4173
μB

Additional Information

Prototype ID

A4B5_4_spg139

Decomposition

Co Cd

Computed at

2023-03-19 12:42:26.472479

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: agm005504649).

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 agm005504649
data_agm005504649
_cell_length_a     6.21017
_cell_length_b     6.21017
_cell_length_c     6.21017
_cell_angle_alpha  96.06800
_cell_angle_beta   96.06800
_cell_angle_gamma  142.05325
_cell_volume       139.27546
_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 0.00000 0.31518 0.31518 1.00000
  Cd2 Cd 0.00000 0.68482 0.68482 1.00000
  Cd3 Cd 0.31518 0.00000 0.31518 1.00000
  Cd4 Cd 0.68482 0.00000 0.68482 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.35902 0.35902 0.71803 1.00000
  Co3 Co 0.35902 0.64098 0.00000 1.00000
  Co4 Co 0.64098 0.35902 0.00000 1.00000
  Co5 Co 0.64098 0.64098 0.28197 1.00000
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