Navigation

HEAS Data Platform · Materials Science Database

SiH8Os2Pb

Alexandria ALEX

Alex-ID: agm007474892 · Space group: C2/m (#12)

Basic Information

Formula
SiH8Os2Pb
Alex-ID
agm007474892
Elements
4
Sites
12
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
103.65
ų
Cell a
4.3626
Å
Cell b
4.3626
Å
Cell c
6.8765
Å
α angle
71.87
°
β angle
71.87
°
γ angle
57.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiH8Os2Pb
Si
1.00 · 8.3%
H
8.00 · 66.7%
Os
2.00 · 16.7%
Pb
1.00 · 8.3%

Energy & Stability

Energy above hull
0.2130
eV/atom
Formation energy
0.0996
eV/atom
Corrected total energy
-56.3136
eV
Raw total energy
-56.3136
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0655
eV
DOS at Fermi level
0.2945
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2D8_303_spg148

Decomposition

Si3Os2 SiH20 Pb Os

Computed at

2024-03-06 00:14:16.759742

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: agm007474892).

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 agm007474892
data_agm007474892
_cell_length_a     4.36265
_cell_length_b     4.36265
_cell_length_c     6.87655
_cell_angle_alpha  71.87099
_cell_angle_beta   71.87099
_cell_angle_gamma  57.92618
_cell_volume       103.65214
_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 0.00000 0.00000 0.00000 1.00000
  H1 H 0.06966 0.06966 0.28566 1.00000
  H2 H 0.33372 0.33372 0.87360 1.00000
  H3 H 0.93034 0.93034 0.71434 1.00000
  H4 H 0.66628 0.66628 0.12640 1.00000
  H5 H 0.40006 0.93305 0.71416 1.00000
  H6 H 0.59994 0.06695 0.28584 1.00000
  H7 H 0.93305 0.40006 0.71416 1.00000
  H8 H 0.06695 0.59994 0.28584 1.00000
  Os1 Os 0.70502 0.70502 0.87501 1.00000
  Os2 Os 0.29498 0.29498 0.12499 1.00000
  Pb1 Pb 0.50000 0.50000 0.50000 1.00000
Get direct link