Navigation

HEAS Data Platform · Materials Science Database

Al5SiOs6

Alexandria ALEX

Alex-ID: agm006137802 · Space group: Cmmm (#65)

Basic Information

Formula
Al5SiOs6
Alex-ID
agm006137802
Elements
3
Sites
12
Space group
Cmmm (#65)
Crystal system
orthorhombic
Volume
162.62
ų
Cell a
4.2352
Å
Cell b
6.0412
Å
Cell c
6.7033
Å
α angle
90.00
°
β angle
71.47
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0197
eV/atom
Formation energy
-0.4060
eV/atom
Corrected total energy
-96.4015
eV
Raw total energy
-96.4015
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
8.7994
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB5C6_95_spg12

Decomposition

Al2SiOs3 Os Al2Os

Computed at

2023-09-15 23:39:15.860336

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: agm006137802).

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 agm006137802
data_agm006137802
_cell_length_a     4.23522
_cell_length_b     6.04119
_cell_length_c     6.70330
_cell_angle_alpha  89.99943
_cell_angle_beta   71.46762
_cell_angle_gamma  89.99896
_cell_volume       162.61534
_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
  Os1 Os 0.83720 0.75178 0.32550 1.00000
  Os2 Os 0.83720 0.24822 0.32550 1.00000
  Os3 Os 0.50000 0.23913 1.00000 1.00000
  Os4 Os 0.50000 0.76087 0.00000 1.00000
  Os5 Os 0.16280 0.75178 0.67449 1.00000
  Os6 Os 0.16280 0.24822 0.67450 1.00000
  Al1 Al 0.66685 0.50000 0.66666 1.00000
  Al2 Al 0.32836 0.00000 0.34325 1.00000
  Al3 Al 0.00000 0.50000 0.00000 1.00000
  Al4 Al 0.67164 1.00000 0.65675 1.00000
  Al5 Al 0.33315 0.50000 0.33334 1.00000
Get direct link