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Co4Si3

Alexandria ALEX

Alex-ID: agm005487298 · Space group: I4/mmm (#139)

Basic Information

Formula
Co4Si3
Alex-ID
agm005487298
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
78.36
ų
Cell a
9.2206
Å
Cell b
9.2206
Å
Cell c
9.2206
Å
α angle
161.57
°
β angle
161.57
°
γ angle
26.18
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co4Si3
Co
4.00 · 57.1%
Si
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2647
eV/atom
Formation energy
-0.2729
eV/atom
Corrected total energy
-46.6743
eV
Raw total energy
-46.6743
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
8.7283
Total magnetisation
2.4980
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

Co2Si CoSi

Computed at

2023-03-18 02:13:29.092730

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: agm005487298).

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 agm005487298
data_agm005487298
_cell_length_a     9.22064
_cell_length_b     9.22064
_cell_length_c     9.22064
_cell_angle_alpha  161.56643
_cell_angle_beta   161.56643
_cell_angle_gamma  26.18397
_cell_volume       78.35545
_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
  Co1 Co 0.84302 0.84302 0.00000 1.00000
  Co2 Co 0.15698 0.15698 0.00000 1.00000
  Co3 Co 0.56827 0.56827 0.00000 1.00000
  Co4 Co 0.43173 0.43173 0.00000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Si2 Si 0.70795 0.70795 0.00000 1.00000
  Si3 Si 0.29205 0.29205 0.00000 1.00000
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