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SiO2

Alexandria ALEX

Alex-ID: agm005240917 · Space group: P4_32_12 (#96)

Basic Information

Formula
SiO2
Alex-ID
agm005240917
Elements
2
Sites
12
Space group
P4_32_12 (#96)
Crystal system
tetragonal
Volume
183.25
ų
Cell a
5.0823
Å
Cell b
5.0823
Å
Cell c
7.0945
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

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

Energy & Stability

Energy above hull
0.0030
eV/atom
Formation energy
-3.2668
eV/atom
Corrected total energy
-100.5591
eV
Raw total energy
-94.9408
eV

Electronic Structure

Indirect band gap
5.5120
eV
Direct band gap
5.5120
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_490_spg96

Decomposition

SiO2

Computed at

2023-05-05 07:26:02.217943

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: agm005240917).

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 agm005240917
data_agm005240917
_cell_length_a     5.08229
_cell_length_b     5.08229
_cell_length_c     7.09451
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       183.24898
_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 0.20552 0.20552 0.00000 1.00000
  Si2 Si 0.29448 0.70552 0.75000 1.00000
  Si3 Si 0.70552 0.29448 0.25000 1.00000
  Si4 Si 0.79448 0.79448 0.50000 1.00000
  O1 O 0.59417 0.74102 0.67438 1.00000
  O2 O 0.40583 0.25898 0.17438 1.00000
  O3 O 0.74102 0.59417 0.32562 1.00000
  O4 O 0.24102 0.90583 0.92438 1.00000
  O5 O 0.25898 0.40583 0.82562 1.00000
  O6 O 0.09417 0.75898 0.57562 1.00000
  O7 O 0.90583 0.24102 0.07562 1.00000
  O8 O 0.75898 0.09417 0.42438 1.00000
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