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SiO2

Alexandria ALEX

Alex-ID: agm005258616 · Space group: P1 (#1)

Basic Information

Formula
SiO2
Alex-ID
agm005258616
Elements
2
Sites
12
Space group
P1 (#1)
Crystal system
triclinic
Volume
149.50
ų
Cell a
5.3575
Å
Cell b
5.5060
Å
Cell c
5.9884
Å
α angle
95.97
°
β angle
99.86
°
γ angle
118.43
°

Composition

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

Energy & Stability

Energy above hull
0.2414
eV/atom
Formation energy
-3.0284
eV/atom
Corrected total energy
-97.6989
eV
Raw total energy
-92.0805
eV

Electronic Structure

Indirect band gap
4.7993
eV
Direct band gap
4.8851
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_2657_spg1

Decomposition

SiO2

Computed at

2023-05-05 07:26:01.077932

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: agm005258616).

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 agm005258616
data_agm005258616
_cell_length_a     5.35754
_cell_length_b     5.50597
_cell_length_c     5.98836
_cell_angle_alpha  95.96722
_cell_angle_beta   99.85532
_cell_angle_gamma  118.43441
_cell_volume       149.49743
_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 0.84118 0.50222 0.39090 1.00000
  Si2 Si 0.00774 0.06878 0.47471 1.00000
  Si3 Si 0.51900 0.26861 0.91493 1.00000
  Si4 Si 0.11452 0.76804 0.07985 1.00000
  O1 O 0.37595 0.93367 0.94868 1.00000
  O2 O 0.03384 0.00052 0.20462 1.00000
  O3 O 0.80116 0.21311 0.46929 1.00000
  O4 O 0.55848 0.42740 0.17725 1.00000
  O5 O 0.15487 0.62956 0.30686 1.00000
  O6 O 0.31119 0.27230 0.68206 1.00000
  O7 O 0.86013 0.76736 0.56082 1.00000
  O8 O 0.85543 0.47452 0.88887 1.00000
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