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HEAS Data Platform · Materials Science Database

Ce4Co2Si

Alexandria ALEX

Alex-ID: agm003458079 · Space group: I-42d (#122)

Basic Information

Formula
Ce4Co2Si
Alex-ID
agm003458079
Elements
3
Sites
14
Space group
I-42d (#122)
Crystal system
tetragonal
Volume
305.25
ų
Cell a
7.3751
Å
Cell b
7.3751
Å
Cell c
7.3820
Å
α angle
105.87
°
β angle
105.87
°
γ angle
116.91
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce4Co2Si
Ce
8.00 · 57.1%
Co
4.00 · 28.6%
Si
2.00 · 14.3%

Energy & Stability

Energy above hull
0.1051
eV/atom
Formation energy
-0.2752
eV/atom
Corrected total energy
-90.6644
eV
Raw total energy
-90.6644
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
23.4455
Total magnetisation
-0.0001
μB

Additional Information

Prototype ID

AB2C4_1137_spg122

Decomposition

Ce3Co3Si2 CeCo Ce

Computed at

2022-02-19 21:44:59.240889

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: agm003458079).

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 agm003458079
data_agm003458079
_cell_length_a     7.37508
_cell_length_b     7.37511
_cell_length_c     7.38203
_cell_angle_alpha  105.86986
_cell_angle_beta   105.86756
_cell_angle_gamma  116.91124
_cell_volume       305.24575
_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
  Ce1 Ce 0.00094 0.23904 0.39035 1.00000
  Ce2 Ce 0.40205 0.51083 0.26250 1.00000
  Ce3 Ce 0.84869 0.61061 0.60964 1.00000
  Ce4 Ce 0.76062 0.15156 0.76221 1.00000
  Ce5 Ce 0.38934 0.99843 0.23779 1.00000
  Ce6 Ce 0.24832 0.13953 0.73748 1.00000
  Ce7 Ce 0.48883 0.75106 0.89061 1.00000
  Ce8 Ce 0.86046 0.59822 0.10937 1.00000
  Co1 Co 0.49711 0.37489 0.62180 1.00000
  Co2 Co 0.75315 0.87536 0.37823 1.00000
  Co3 Co 0.62476 0.24718 0.12161 1.00000
  Co4 Co 0.12567 0.50324 0.87843 1.00000
  Si1 Si 0.25002 0.75001 0.49998 1.00000
  Si2 Si 0.00003 0.00005 0.99999 1.00000
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