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Co2SiH8Os

Alexandria ALEX

Alex-ID: agm007752389 · Space group: C2/m (#12)

Basic Information

Formula
Co2SiH8Os
Alex-ID
agm007752389
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
76.82
ų
Cell a
2.7638
Å
Cell b
4.5798
Å
Cell c
6.6794
Å
α angle
98.69
°
β angle
101.76
°
γ angle
107.61
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Co2SiH8Os
Co
2.00 · 16.7%
Si
1.00 · 8.3%
H
8.00 · 66.7%
Os
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2917
eV/atom
Formation energy
0.1444
eV/atom
Corrected total energy
-55.0849
eV
Raw total energy
-55.0849
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0206
eV
DOS at Fermi level
3.9494
Total magnetisation
0.4379
μB

Additional Information

Prototype ID

ABC2D8_308_spg12

Decomposition

Co3SiH SiH20 Os CoH

Computed at

2024-03-05 23:59:48.515814

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: agm007752389).

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 agm007752389
data_agm007752389
_cell_length_a     2.76384
_cell_length_b     4.57983
_cell_length_c     6.67941
_cell_angle_alpha  98.68885
_cell_angle_beta   101.76186
_cell_angle_gamma  107.60583
_cell_volume       76.81770
_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 0.43539 0.20515 0.66765 1.00000
  Co2 Co 0.56461 0.79485 0.33235 1.00000
  Si1 Si 0.00000 0.50000 0.50000 1.00000
  H1 H 0.23983 0.06308 0.41434 1.00000
  H2 H 0.72143 0.60664 0.83601 1.00000
  H3 H 0.76017 0.93692 0.58566 1.00000
  H4 H 0.35299 0.87534 0.82868 1.00000
  H5 H 0.64701 0.12466 0.17132 1.00000
  H6 H 0.07224 0.29464 0.84945 1.00000
  H7 H 0.92776 0.70536 0.15055 1.00000
  H8 H 0.27857 0.39336 0.16399 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
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