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Si4Os3

Alexandria ALEX

Alex-ID: agm005486511 · Space group: I4/mmm (#139)

Basic Information

Formula
Si4Os3
Alex-ID
agm005486511
Elements
2
Sites
7
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
95.45
ų
Cell a
9.7506
Å
Cell b
9.7506
Å
Cell c
9.7506
Å
α angle
161.28
°
β angle
161.28
°
γ angle
26.59
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si4Os3
Si
4.00 · 57.1%
Os
3.00 · 42.9%

Energy & Stability

Energy above hull
0.2881
eV/atom
Formation energy
-0.1418
eV/atom
Corrected total energy
-56.3736
eV
Raw total energy
-56.3736
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0016
eV
DOS at Fermi level
3.5912
Total magnetisation
0.5672
μB

Additional Information

Prototype ID

A3B4_16_spg71

Decomposition

Si3Os2 Os

Computed at

2023-03-18 02:25:54.808918

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: agm005486511).

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 agm005486511
data_agm005486511
_cell_length_a     9.75056
_cell_length_b     9.75056
_cell_length_c     9.75056
_cell_angle_alpha  161.28056
_cell_angle_beta   161.28056
_cell_angle_gamma  26.59377
_cell_volume       95.44650
_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 0.14319 0.14319 0.00000 1.00000
  Si2 Si 0.85681 0.85681 0.00000 1.00000
  Si3 Si 0.43219 0.43219 0.00000 1.00000
  Si4 Si 0.56781 0.56781 0.00000 1.00000
  Os1 Os 0.00000 0.00000 0.00000 1.00000
  Os2 Os 0.30695 0.30695 0.00000 1.00000
  Os3 Os 0.69305 0.69305 0.00000 1.00000
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