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Cd2Co2Si

Alexandria ALEX

Alex-ID: agm003019458 · Space group: P4/mbm (#127)

Alexandria Database API

Basic Information

Formula
Cd2Co2Si
Alex-ID
agm003019458
Elements
3
Sites
10
Space group
P4/mbm (#127)
Crystal system
tetragonal
Volume
151.43
ų
Cell a
5.8526
Å
Cell b
5.8526
Å
Cell c
4.4210
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Cd2Co2Si
Si
2.00 · 20.0%
Co
4.00 · 40.0%
Cd
4.00 · 40.0%

Energy & Stability

Energy above hull
0.2626
eV/atom
Formation energy
-0.0032
eV/atom
Corrected total energy
-43.0679
eV
Raw total energy
-43.0679
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0053
eV
DOS at Fermi level
9.3948
Total magnetisation
0.0046
μB

Additional Information

Prototype ID

AB2C2_35_spg127

Decomposition

Co2Si Cd

Computed at

2017-07-27 07:46:49

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: agm003019458).

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 agm003019458
data_agm003019458
_cell_length_a     5.85260
_cell_length_b     5.85260
_cell_length_c     4.42100
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       151.43244
_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
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.50000 0.50000 0.00000 1.00000
  Co1 Co 0.35629 0.85629 0.00000 1.00000
  Co2 Co 0.85629 0.64371 0.00000 1.00000
  Co3 Co 0.64371 0.14371 0.00000 1.00000
  Co4 Co 0.14371 0.35629 0.00000 1.00000
  Cd1 Cd 0.16939 0.66939 0.50000 1.00000
  Cd2 Cd 0.66939 0.83061 0.50000 1.00000
  Cd3 Cd 0.83061 0.33061 0.50000 1.00000
  Cd4 Cd 0.33061 0.16939 0.50000 1.00000
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