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Ce3Co2Si

Alexandria ALEX

Alex-ID: agm005674450 · Space group: Immm (#71)

Alexandria Database API

Basic Information

Formula
Ce3Co2Si
Alex-ID
agm005674450
Elements
3
Sites
6
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
115.43
ų
Cell a
6.9057
Å
Cell b
6.9057
Å
Cell c
6.9057
Å
α angle
144.03
°
β angle
143.11
°
γ angle
52.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ce3Co2Si
Ce
3.00 · 50.0%
Co
2.00 · 33.3%
Si
1.00 · 16.7%

Energy & Stability

Energy above hull
0.0758
eV/atom
Formation energy
-0.3678
eV/atom
Corrected total energy
-39.6791
eV
Raw total energy
-39.6791
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
9.6432
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C3_386_spg107

Decomposition

Ce3Co3Si2 CeCo Ce

Computed at

2023-09-03 05:26:55.203788

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: agm005674450).

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 agm005674450
data_agm005674450
_cell_length_a     6.90571
_cell_length_b     6.90571
_cell_length_c     6.90571
_cell_angle_alpha  144.02928
_cell_angle_beta   143.11123
_cell_angle_gamma  52.47413
_cell_volume       115.42999
_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 0.50000 0.50000 0.00000 1.00000
  Ce2 Ce 0.31971 0.81971 0.50000 1.00000
  Ce3 Ce 0.68029 0.18029 0.50000 1.00000
  Co1 Co 0.86295 0.36295 0.50000 1.00000
  Co2 Co 0.13705 0.63705 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
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