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Si2H5Os2

Alexandria ALEX

Alex-ID: agm006285449 · Space group: C2/m (#12)

Basic Information

Formula
Si2H5Os2
Alex-ID
agm006285449
Elements
3
Sites
9
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
78.05
ų
Cell a
4.3015
Å
Cell b
4.3015
Å
Cell c
7.2992
Å
α angle
66.92
°
β angle
66.92
°
γ angle
39.47
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2H5Os2
Si
2.00 · 22.2%
H
5.00 · 55.6%
Os
2.00 · 22.2%

Energy & Stability

Energy above hull
0.3499
eV/atom
Formation energy
0.1405
eV/atom
Corrected total energy
-48.2396
eV
Raw total energy
-48.2396
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.5522
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_164_spg12

Decomposition

Si3Os2 SiH20 Os

Computed at

2024-02-21 13:29:14

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: agm006285449).

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 agm006285449
data_agm006285449
_cell_length_a     4.30155
_cell_length_b     4.30155
_cell_length_c     7.29922
_cell_angle_alpha  66.91508
_cell_angle_beta   66.91508
_cell_angle_gamma  39.46912
_cell_volume       78.04899
_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
  Si1 Si 0.66908 0.66908 0.66258 1.00000
  Si2 Si 0.33092 0.33092 0.33742 1.00000
  H1 H 0.71387 0.71387 0.20831 1.00000
  H2 H 0.28613 0.28613 0.79169 1.00000
  H3 H 0.95771 0.95771 0.59627 1.00000
  H4 H 0.04229 0.04229 0.40373 1.00000
  H5 H 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.88286 0.88286 0.83999 1.00000
  Os2 Os 0.11714 0.11714 0.16001 1.00000
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