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SiO2

Alexandria ALEX

Alex-ID: agm005248372 · Space group: Cc (#9)

Basic Information

Formula
SiO2
Alex-ID
agm005248372
Elements
2
Sites
12
Space group
Cc (#9)
Crystal system
monoclinic
Volume
159.33
ų
Cell a
5.4695
Å
Cell b
5.4695
Å
Cell c
5.4891
Å
α angle
83.58
°
β angle
83.58
°
γ angle
99.84
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiO2
Si
4.00 · 33.3%
O
8.00 · 66.7%

Energy & Stability

Energy above hull
0.0887
eV/atom
Formation energy
-3.1811
eV/atom
Corrected total energy
-99.5304
eV
Raw total energy
-93.9121
eV

Electronic Structure

Indirect band gap
5.3254
eV
Direct band gap
5.3254
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2078_spg9

Decomposition

SiO2

Computed at

2023-05-05 07:26:01.713938

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: agm005248372).

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 agm005248372
data_agm005248372
_cell_length_a     5.46952
_cell_length_b     5.46952
_cell_length_c     5.48905
_cell_angle_alpha  83.57899
_cell_angle_beta   83.57899
_cell_angle_gamma  99.84105
_cell_volume       159.33275
_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 0.05825 0.95496 0.49461 1.00000
  Si2 Si 0.52097 0.37106 0.92004 1.00000
  Si3 Si 0.37106 0.52097 0.42004 1.00000
  Si4 Si 0.95496 0.05825 0.99461 1.00000
  O1 O 0.49557 0.55919 0.13017 1.00000
  O2 O 0.91281 0.87857 0.77762 1.00000
  O3 O 0.77269 0.26088 0.96161 1.00000
  O4 O 0.25726 0.16752 0.96547 1.00000
  O5 O 0.87857 0.91281 0.27762 1.00000
  O6 O 0.26088 0.77269 0.46161 1.00000
  O7 O 0.55919 0.49557 0.63017 1.00000
  O8 O 0.16752 0.25726 0.46547 1.00000
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