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Si3Os4

Alexandria ALEX

Alex-ID: agm005488417 · Space group: I4/mmm (#139)

Basic Information

Formula
Si3Os4
Alex-ID
agm005488417
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
94.80
ų
Cell a
10.6250
Å
Cell b
10.6250
Å
Cell c
10.6250
Å
α angle
163.67
°
β angle
163.67
°
γ angle
23.17
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3Os4
Si
3.00 · 42.9%
Os
4.00 · 57.1%

Energy & Stability

Energy above hull
0.2480
eV/atom
Formation energy
-0.0745
eV/atom
Corrected total energy
-61.7092
eV
Raw total energy
-61.7092
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
4.5991
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A3B4_21_spg139

Decomposition

Si3Os2 Os

Computed at

2023-03-18 02:19:22.496959

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: agm005488417).

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 agm005488417
data_agm005488417
_cell_length_a     10.62499
_cell_length_b     10.62499
_cell_length_c     10.62499
_cell_angle_alpha  163.67014
_cell_angle_beta   163.67014
_cell_angle_gamma  23.17345
_cell_volume       94.80288
_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
  Si2 Si 0.71578 0.71578 0.00000 1.00000
  Si3 Si 0.28422 0.28422 0.00000 1.00000
  Os1 Os 0.83756 0.83756 0.00000 1.00000
  Os2 Os 0.16244 0.16244 0.00000 1.00000
  Os3 Os 0.56510 0.56510 0.00000 1.00000
  Os4 Os 0.43490 0.43490 0.00000 1.00000
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