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SiO2

Alexandria ALEX

Alex-ID: agm005257590 · Space group: I4/mmm (#139)

Alexandria Database API

Basic Information

Formula
SiO2
Alex-ID
agm005257590
Elements
2
Sites
24
Space group
I4/mmm (#139)
Crystal system
tetragonal
Volume
458.12
ų
Cell a
9.6787
Å
Cell b
9.6787
Å
Cell c
9.6787
Å
α angle
94.27
°
β angle
94.27
°
γ angle
148.32
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiO2
Si
8.00 · 33.3%
O
16.00 · 66.7%

Energy & Stability

Energy above hull
0.0083
eV/atom
Formation energy
-3.2615
eV/atom
Corrected total energy
-200.9903
eV
Raw total energy
-189.7537
eV

Electronic Structure

Indirect band gap
5.4501
eV
Direct band gap
5.4501
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_6120_spg139

Decomposition

SiO2

Computed at

2023-05-09 22:42:50.570262

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: agm005257590).

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 agm005257590
data_agm005257590
_cell_length_a     9.67872
_cell_length_b     9.67872
_cell_length_c     9.67872
_cell_angle_alpha  94.27349
_cell_angle_beta   94.27349
_cell_angle_gamma  148.31683
_cell_volume       458.12131
_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 0.61892 0.78900 0.40792 1.00000
  Si2 Si 0.21100 0.61892 0.82992 1.00000
  Si3 Si 0.78900 0.38108 0.17008 1.00000
  Si4 Si 0.61892 0.21100 0.82992 1.00000
  Si5 Si 0.38108 0.78900 0.17008 1.00000
  Si6 Si 0.38108 0.21100 0.59208 1.00000
  Si7 Si 0.78900 0.61892 0.40792 1.00000
  Si8 Si 0.21100 0.38108 0.59208 1.00000
  O1 O 0.89366 0.10634 0.50000 1.00000
  O2 O 0.39366 0.89366 0.78733 1.00000
  O3 O 0.10634 0.60634 0.21267 1.00000
  O4 O 0.60634 0.39366 0.50000 1.00000
  O5 O 0.10634 0.89366 0.50000 1.00000
  O6 O 0.60634 0.10634 0.21267 1.00000
  O7 O 0.89366 0.39366 0.78733 1.00000
  O8 O 0.39366 0.60634 0.50000 1.00000
  O9 O 0.50000 0.75768 0.25768 1.00000
  O10 O 0.24232 0.50000 0.74232 1.00000
  O11 O 0.75768 0.50000 0.25768 1.00000
  O12 O 0.50000 0.24232 0.74232 1.00000
  O13 O 0.68477 0.68477 0.36954 1.00000
  O14 O 0.31523 0.68477 0.00000 1.00000
  O15 O 0.68477 0.31523 0.00000 1.00000
  O16 O 0.31523 0.31523 0.63046 1.00000
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