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Al2SiOs

Alexandria ALEX

Alex-ID: agm005769752 · Space group: C2/m (#12)

Basic Information

Formula
Al2SiOs
Alex-ID
agm005769752
Elements
3
Sites
8
Space group
C2/m (#12)
Crystal system
monoclinic
Volume
120.15
ų
Cell a
4.2469
Å
Cell b
5.0210
Å
Cell c
6.5709
Å
α angle
81.51
°
β angle
71.15
°
γ angle
64.98
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Al2SiOs
Al
4.00 · 50.0%
Si
2.00 · 25.0%
Os
2.00 · 25.0%

Energy & Stability

Energy above hull
0.1410
eV/atom
Formation energy
-0.2812
eV/atom
Corrected total energy
-50.5371
eV
Raw total energy
-50.5371
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0256
eV
DOS at Fermi level
0.9665
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

ABC2_3859_spg1

Decomposition

Al13Os4 Si2Os Si

Computed at

2023-07-11 18:23:15.896643

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: agm005769752).

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 agm005769752
data_agm005769752
_cell_length_a     4.24688
_cell_length_b     5.02095
_cell_length_c     6.57093
_cell_angle_alpha  81.51250
_cell_angle_beta   71.14608
_cell_angle_gamma  64.98123
_cell_volume       120.14524
_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 0.18081 0.26481 0.37357 1.00000
  Al2 Al 0.81811 0.83776 0.52601 1.00000
  Al3 Al 0.45639 0.41223 0.67500 1.00000
  Al4 Al 0.81745 0.34288 0.02221 1.00000
  Si1 Si 0.10862 0.69202 0.09073 1.00000
  Si2 Si 0.52478 0.98947 0.96096 1.00000
  Os1 Os 0.13448 0.98207 0.74898 1.00000
  Os2 Os 0.50151 0.69528 0.30170 1.00000
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