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SiO2

Alexandria ALEX

Alex-ID: agm005241608 · Space group: P1 (#1)

Basic Information

Formula
SiO2
Alex-ID
agm005241608
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
133.99
ų
Cell a
4.8150
Å
Cell b
4.8593
Å
Cell c
5.9399
Å
α angle
90.69
°
β angle
93.41
°
γ angle
104.94
°

Composition

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

Energy & Stability

Energy above hull
0.3039
eV/atom
Formation energy
-2.9658
eV/atom
Corrected total energy
-96.9479
eV
Raw total energy
-91.3296
eV

Electronic Structure

Indirect band gap
3.9902
eV
Direct band gap
4.1261
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_3384_spg1

Decomposition

SiO2

Computed at

2023-05-05 07:26:02.525946

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: agm005241608).

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 agm005241608
data_agm005241608
_cell_length_a     4.81500
_cell_length_b     4.85933
_cell_length_c     5.93988
_cell_angle_alpha  90.69383
_cell_angle_beta   93.41031
_cell_angle_gamma  104.93763
_cell_volume       133.99063
_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 0.92167 0.88412 0.10373 1.00000
  Si2 Si 0.05416 0.67784 0.55416 1.00000
  Si3 Si 0.57048 0.17068 0.80063 1.00000
  Si4 Si 0.27587 0.47612 0.16977 1.00000
  O1 O 0.26223 0.99765 0.65830 1.00000
  O2 O 0.70390 0.89956 0.88200 1.00000
  O3 O 0.49835 0.35961 0.01722 1.00000
  O4 O 0.18144 0.74059 0.04035 1.00000
  O5 O 0.31018 0.56128 0.44105 1.00000
  O6 O 0.83433 0.74368 0.34807 1.00000
  O7 O 0.99668 0.21563 0.17072 1.00000
  O8 O 0.83092 0.40851 0.68009 1.00000
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