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Cd4Co3

Alexandria ALEX

Alex-ID: agm005486998 · Space group: I4/mmm (#139)

Basic Information

Formula
Cd4Co3
Alex-ID
agm005486998
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
119.15
ų
Cell a
13.5182
Å
Cell b
13.5182
Å
Cell c
13.5182
Å
α angle
167.31
°
β angle
167.31
°
γ angle
17.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd4Co3
Cd
4.00 · 57.1%
Co
3.00 · 42.9%

Energy & Stability

Energy above hull
0.1675
eV/atom
Formation energy
0.1675
eV/atom
Corrected total energy
-23.8928
eV
Raw total energy
-23.8928
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0029
eV
DOS at Fermi level
6.4530
Total magnetisation
4.9378
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

Co Cd

Computed at

2023-03-19 16:36:29.283210

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: agm005486998).

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 agm005486998
data_agm005486998
_cell_length_a     13.51823
_cell_length_b     13.51823
_cell_length_c     13.51823
_cell_angle_alpha  167.31285
_cell_angle_beta   167.31285
_cell_angle_gamma  17.97939
_cell_volume       119.15165
_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 0.11424 0.11424 0.00000 1.00000
  Cd2 Cd 0.29501 0.29501 0.00000 1.00000
  Cd3 Cd 0.70499 0.70499 0.00000 1.00000
  Cd4 Cd 0.88576 0.88576 0.00000 1.00000
  Co1 Co 0.00000 0.00000 0.00000 1.00000
  Co2 Co 0.54624 0.54624 0.00000 1.00000
  Co3 Co 0.45376 0.45376 0.00000 1.00000
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