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SiOs2

Alexandria ALEX

Alex-ID: agm005455655 · Space group: I4/mcm (#140)

Basic Information

Formula
SiOs2
Alex-ID
agm005455655
Elements
2
Sites
6
Space group
I4/mcm (#140)
Crystal system
tetragonal
Volume
81.69
ų
Cell a
4.7607
Å
Cell b
4.7607
Å
Cell c
4.7607
Å
α angle
105.42
°
β angle
105.42
°
γ angle
117.93
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiOs2
Si
2.00 · 33.3%
Os
4.00 · 66.7%

Energy & Stability

Energy above hull
0.3571
eV/atom
Formation energy
0.1063
eV/atom
Corrected total energy
-55.1270
eV
Raw total energy
-55.1270
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0574
eV
DOS at Fermi level
5.6720
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_815_spg72

Decomposition

Si3Os2 Os

Computed at

2023-03-21 23:10:27.919496

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: agm005455655).

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 agm005455655
data_agm005455655
_cell_length_a     4.76074
_cell_length_b     4.76074
_cell_length_c     4.76074
_cell_angle_alpha  105.41568
_cell_angle_beta   105.41568
_cell_angle_gamma  117.92790
_cell_volume       81.68663
_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 0.75000 0.75000 0.00000 1.00000
  Si2 Si 0.25000 0.25000 0.00000 1.00000
  Os1 Os 0.15986 0.34014 0.50000 1.00000
  Os2 Os 0.84014 0.65986 0.50000 1.00000
  Os3 Os 0.65986 0.15986 0.81973 1.00000
  Os4 Os 0.34014 0.84014 0.18027 1.00000
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