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Si3Os

Alexandria ALEX

Alex-ID: agm005496957 · Space group: I4/mmm (#139)

Basic Information

Formula
Si3Os
Alex-ID
agm005496957
Elements
2
Sites
8
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
118.85
ų
Cell a
9.7978
Å
Cell b
9.7978
Å
Cell c
9.7978
Å
α angle
159.17
°
β angle
159.17
°
γ angle
29.62
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3Os
Si
6.00 · 75.0%
Os
2.00 · 25.0%

Energy & Stability

Energy above hull
0.5305
eV/atom
Formation energy
0.1933
eV/atom
Corrected total energy
-53.4512
eV
Raw total energy
-53.4512
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0027
eV
DOS at Fermi level
3.9597
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_6_spg139

Decomposition

Si2Os Si

Computed at

2023-03-19 04:17:10.388216

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: agm005496957).

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 agm005496957
data_agm005496957
_cell_length_a     9.79779
_cell_length_b     9.79779
_cell_length_c     9.79779
_cell_angle_alpha  159.17101
_cell_angle_beta   159.17101
_cell_angle_gamma  29.62356
_cell_volume       118.85313
_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 0.50000 0.50000 1.00000
  Si2 Si 0.50000 0.00000 0.50000 1.00000
  Si3 Si 0.75000 0.25000 0.50000 1.00000
  Si4 Si 0.25000 0.75000 0.50000 1.00000
  Si5 Si 0.88712 0.88712 0.00000 1.00000
  Si6 Si 0.11288 0.11288 0.00000 1.00000
  Os1 Os 0.66401 0.66401 0.00000 1.00000
  Os2 Os 0.33599 0.33599 0.00000 1.00000
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