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SiO2

Alexandria ALEX

Alex-ID: agm005278068 · Space group: C2 (#5)

Basic Information

Formula
SiO2
Alex-ID
agm005278068
Elements
2
Sites
12
Space group
C2 (#5)
Crystal system
monoclinic
Volume
184.61
ų
Cell a
5.4149
Å
Cell b
5.4149
Å
Cell c
7.3184
Å
α angle
71.53
°
β angle
71.53
°
γ angle
99.37
°

Composition

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

Energy & Stability

Energy above hull
0.0819
eV/atom
Formation energy
-3.1878
eV/atom
Corrected total energy
-99.6119
eV
Raw total energy
-93.9935
eV

Electronic Structure

Indirect band gap
5.4892
eV
Direct band gap
5.5660
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_130_spg5

Decomposition

SiO2

Computed at

2023-05-05 07:26:01.605937

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: agm005278068).

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 agm005278068
data_agm005278068
_cell_length_a     5.41494
_cell_length_b     5.41494
_cell_length_c     7.31835
_cell_angle_alpha  71.53208
_cell_angle_beta   71.53208
_cell_angle_gamma  99.36826
_cell_volume       184.61110
_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 0.20677 0.19850 0.77260 1.00000
  Si2 Si 0.43202 0.80250 0.60784 1.00000
  Si3 Si 0.19750 0.56798 0.39216 1.00000
  Si4 Si 0.80150 0.79323 0.22740 1.00000
  O1 O 0.99943 0.59976 0.26546 1.00000
  O2 O 0.73028 0.91143 0.41287 1.00000
  O3 O 0.08857 0.26972 0.58713 1.00000
  O4 O 0.95772 0.04228 0.00000 1.00000
  O5 O 0.38300 0.48460 0.76199 1.00000
  O6 O 0.51540 0.61700 0.23801 1.00000
  O7 O 0.20731 0.79269 0.50000 1.00000
  O8 O 0.40024 0.00057 0.73454 1.00000
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