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Si3O

Alexandria ALEX

Alex-ID: agm005253592 · Space group: C2/c (#15)

Basic Information

Formula
Si3O
Alex-ID
agm005253592
Elements
2
Sites
16
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
309.38
ų
Cell a
9.5027
Å
Cell b
9.5027
Å
Cell c
8.3126
Å
α angle
72.70
°
β angle
72.70
°
γ angle
25.64
°

Composition

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

Energy & Stability

Energy above hull
0.4382
eV/atom
Formation energy
-0.7880
eV/atom
Corrected total energy
-97.5164
eV
Raw total energy
-94.7073
eV

Electronic Structure

Indirect band gap
0.3232
eV
Direct band gap
0.5762
eV
DOS at Fermi level
0.4084
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB3_1913_spg15

Decomposition

SiO2 Si

Computed at

2023-05-07 10:29:13.891203

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: agm005253592).

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 agm005253592
data_agm005253592
_cell_length_a     9.50270
_cell_length_b     9.50270
_cell_length_c     8.31264
_cell_angle_alpha  72.69644
_cell_angle_beta   72.69644
_cell_angle_gamma  25.64410
_cell_volume       309.37984
_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 0.73639 0.86739 0.96279 1.00000
  Si2 Si 0.10440 0.14263 0.33803 1.00000
  Si3 Si 0.26361 0.13261 0.03721 1.00000
  Si4 Si 0.42236 0.47706 0.12190 1.00000
  Si5 Si 0.47706 0.42236 0.62190 1.00000
  Si6 Si 0.52294 0.57764 0.37810 1.00000
  Si7 Si 0.86739 0.73639 0.46279 1.00000
  Si8 Si 0.85737 0.89560 0.16197 1.00000
  Si9 Si 0.89560 0.85737 0.66197 1.00000
  Si10 Si 0.13261 0.26361 0.53721 1.00000
  Si11 Si 0.14263 0.10440 0.83803 1.00000
  Si12 Si 0.57764 0.52294 0.87810 1.00000
  O1 O 0.00000 0.50000 0.00000 1.00000
  O2 O 0.39305 0.60695 0.25000 1.00000
  O3 O 0.50000 0.00000 0.50000 1.00000
  O4 O 0.60695 0.39305 0.75000 1.00000
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