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Co8Si6H

Alexandria ALEX

Alex-ID: agm073019155 · Space group: P-1 (#2)

Basic Information

Formula
Co8Si6H
Alex-ID
agm073019155
Elements
3
Sites
15
Space group
P-1 (#2)
Crystal system
triclinic
Volume
158.29
ų
Cell a
5.0626
Å
Cell b
6.0512
Å
Cell c
6.3661
Å
α angle
63.95
°
β angle
66.63
°
γ angle
71.33
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co8Si6H
Co
8.00 · 53.3%
Si
6.00 · 40.0%
H
1.00 · 6.7%

Energy & Stability

Energy above hull
0.0964
eV/atom
Formation energy
-0.4092
eV/atom
Corrected total energy
-98.9063
eV
Raw total energy
-98.9063
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0048
eV
DOS at Fermi level
13.0788
Total magnetisation
0.4225
μB

Additional Information

Prototype ID

AB6C8_0_spg148

Decomposition

Co2Si SiH20 CoSi

Computed at

2024-10-06 12:05:38.696380

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: agm073019155).

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 agm073019155
data_agm073019155
_cell_length_a     5.06256
_cell_length_b     6.05124
_cell_length_c     6.36606
_cell_angle_alpha  63.94823
_cell_angle_beta   66.62639
_cell_angle_gamma  71.32677
_cell_volume       158.29173
_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 0.64074 0.65597 0.15283 1.00000
  Co2 Co 0.35926 0.34403 0.84717 1.00000
  Co3 Co 0.64044 0.93245 0.68766 1.00000
  Co4 Co 0.87730 0.18074 0.21432 1.00000
  Co5 Co 0.11522 0.69015 0.44561 1.00000
  Co6 Co 0.35956 0.06755 0.31234 1.00000
  Co7 Co 0.12270 0.81926 0.78568 1.00000
  Co8 Co 0.88478 0.30985 0.55439 1.00000
  Si1 Si 0.42080 0.31546 0.47498 1.00000
  Si2 Si 0.25262 0.93858 0.02583 1.00000
  Si3 Si 0.86646 0.49482 0.84434 1.00000
  Si4 Si 0.57920 0.68454 0.52502 1.00000
  Si5 Si 0.74738 0.06142 0.97417 1.00000
  Si6 Si 0.13354 0.50518 0.15566 1.00000
  H1 H 0.00000 0.00000 0.50000 1.00000
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