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Al5SiOs6

Alexandria ALEX

Alex-ID: agm064920176 · Space group: Immm (#71)

Basic Information

Formula
Al5SiOs6
Alex-ID
agm064920176
Elements
3
Sites
12
Space group
Immm (#71)
Crystal system
orthorhombic
Volume
162.56
ų
Cell a
7.3561
Å
Cell b
7.3561
Å
Cell c
7.3561
Å
α angle
146.44
°
β angle
131.79
°
γ angle
60.02
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al5SiOs6
Al
5.00 · 41.7%
Si
1.00 · 8.3%
Os
6.00 · 50.0%

Energy & Stability

Energy above hull
0.0144
eV/atom
Formation energy
-0.4113
eV/atom
Corrected total energy
-96.4648
eV
Raw total energy
-96.4648
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
9.1427
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_53_spg71

Decomposition

Al2SiOs3 Os Al2Os

Computed at

2025-02-28 10:04:50

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: agm064920176).

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 agm064920176
data_agm064920176
_cell_length_a     7.35615
_cell_length_b     7.35615
_cell_length_c     7.35615
_cell_angle_alpha  146.44305
_cell_angle_beta   131.78912
_cell_angle_gamma  60.01801
_cell_volume       162.55915
_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
  Al1 Al 0.82762 0.32762 0.50000 1.00000
  Al2 Al 0.66578 0.66578 0.00000 1.00000
  Al3 Al 0.50000 0.00000 0.50000 1.00000
  Al4 Al 0.33422 0.33422 0.00000 1.00000
  Al5 Al 0.17238 0.67238 0.50000 1.00000
  Si1 Si 0.00000 0.00000 0.00000 1.00000
  Os1 Os 0.40842 0.16293 0.24548 1.00000
  Os2 Os 0.91745 0.16293 0.75452 1.00000
  Os3 Os 0.23951 0.50000 0.73951 1.00000
  Os4 Os 0.76049 0.50000 0.26049 1.00000
  Os5 Os 0.08255 0.83707 0.24548 1.00000
  Os6 Os 0.59158 0.83707 0.75452 1.00000
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