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SiOs3

Alexandria ALEX

Alex-ID: agm005519084 · Space group: Pnma (#62)

Basic Information

Formula
SiOs3
Alex-ID
agm005519084
Elements
2
Sites
16
Space group
Pnma (#62)
Crystal system
orthorhombic
Volume
223.25
ų
Cell a
5.2491
Å
Cell b
5.2316
Å
Cell c
8.1298
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiOs3
Si
4.00 · 25.0%
Os
12.00 · 75.0%

Energy & Stability

Energy above hull
0.2769
eV/atom
Formation energy
0.0888
eV/atom
Corrected total energy
-155.0284
eV
Raw total energy
-155.0284
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0011
eV
DOS at Fermi level
13.1377
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1495_spg62

Decomposition

Si3Os2 Os

Computed at

2023-07-30 06:59:09

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: agm005519084).

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 agm005519084
data_agm005519084
_cell_length_a     5.24910
_cell_length_b     5.23165
_cell_length_c     8.12975
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       223.25449
_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 0.52474 0.94859 0.75000 1.00000
  Si2 Si 0.02474 0.55141 0.25000 1.00000
  Si3 Si 0.97526 0.44859 0.75000 1.00000
  Si4 Si 0.47526 0.05141 0.25000 1.00000
  Os1 Os 0.05484 0.98768 0.75000 1.00000
  Os2 Os 0.55484 0.51232 0.25000 1.00000
  Os3 Os 0.44516 0.48768 0.75000 1.00000
  Os4 Os 0.94516 0.01232 0.25000 1.00000
  Os5 Os 0.69123 0.18431 0.97857 1.00000
  Os6 Os 0.19123 0.31569 0.02143 1.00000
  Os7 Os 0.80877 0.68431 0.52143 1.00000
  Os8 Os 0.30877 0.81569 0.47857 1.00000
  Os9 Os 0.30877 0.81569 0.02143 1.00000
  Os10 Os 0.80877 0.68431 0.97857 1.00000
  Os11 Os 0.19123 0.31569 0.47857 1.00000
  Os12 Os 0.69123 0.18431 0.52143 1.00000
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