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Si3O

Alexandria ALEX

Alex-ID: agm005291196 · Space group: C2/c (#15)

Basic Information

Formula
Si3O
Alex-ID
agm005291196
Elements
2
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
312.62
ų
Cell a
9.1391
Å
Cell b
9.1391
Å
Cell c
8.4252
Å
α angle
81.86
°
β angle
81.86
°
γ angle
26.68
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3O
Si
12.00 · 75.0%
O
4.00 · 25.0%

Energy & Stability

Energy above hull
0.4493
eV/atom
Formation energy
-0.7768
eV/atom
Corrected total energy
-97.3383
eV
Raw total energy
-94.5291
eV

Electronic Structure

Indirect band gap
0.2478
eV
Direct band gap
0.3045
eV
DOS at Fermi level
1.0397
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1080_spg15

Decomposition

SiO2 Si

Computed at

2023-05-07 10:23:37.428563

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: agm005291196).

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 agm005291196
data_agm005291196
_cell_length_a     9.13907
_cell_length_b     9.13907
_cell_length_c     8.42522
_cell_angle_alpha  81.86238
_cell_angle_beta   81.86238
_cell_angle_gamma  26.68195
_cell_volume       312.62433
_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 0.73795 0.86654 0.48423 1.00000
  Si2 Si 0.26205 0.13346 0.51577 1.00000
  Si3 Si 0.53474 0.56623 0.82148 1.00000
  Si4 Si 0.88653 0.86612 0.21202 1.00000
  Si5 Si 0.11347 0.13388 0.78798 1.00000
  Si6 Si 0.86612 0.88653 0.71202 1.00000
  Si7 Si 0.13388 0.11347 0.28798 1.00000
  Si8 Si 0.43377 0.46526 0.67852 1.00000
  Si9 Si 0.46526 0.43377 0.17852 1.00000
  Si10 Si 0.13346 0.26205 0.01577 1.00000
  Si11 Si 0.56623 0.53474 0.32148 1.00000
  Si12 Si 0.86654 0.73795 0.98423 1.00000
  O1 O 0.00000 0.50000 0.50000 1.00000
  O2 O 0.50000 0.50000 0.50000 1.00000
  O3 O 0.50000 0.50000 0.00000 1.00000
  O4 O 0.50000 0.00000 0.00000 1.00000
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