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CoSi4

Alexandria ALEX

Alex-ID: agm005407639 · Space group: I4/mmm (#139)

Basic Information

Formula
CoSi4
Alex-ID
agm005407639
Elements
2
Sites
5
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
73.32
ų
Cell a
7.4553
Å
Cell b
7.4553
Å
Cell c
7.4553
Å
α angle
155.11
°
β angle
155.11
°
γ angle
35.49
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
CoSi4
Co
1.00 · 20.0%
Si
4.00 · 80.0%

Energy & Stability

Energy above hull
0.7532
eV/atom
Formation energy
0.4728
eV/atom
Corrected total energy
-26.4519
eV
Raw total energy
-26.4519
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.2638
Total magnetisation
0.0491
μB

Additional Information

Prototype ID

AB4_261_spg139

Decomposition

CoSi2 Si

Computed at

2023-03-17 21:16:33.181878

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: agm005407639).

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 agm005407639
data_agm005407639
_cell_length_a     7.45526
_cell_length_b     7.45526
_cell_length_c     7.45526
_cell_angle_alpha  155.10934
_cell_angle_beta   155.10934
_cell_angle_gamma  35.48917
_cell_volume       73.31706
_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 0.00000 0.00000 0.00000 1.00000
  Si1 Si 0.75000 0.25000 0.50000 1.00000
  Si2 Si 0.25000 0.75000 0.50000 1.00000
  Si3 Si 0.58718 0.58718 0.00000 1.00000
  Si4 Si 0.41282 0.41282 0.00000 1.00000
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