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SiO2

Alexandria ALEX

Alex-ID: agm005230164 · Space group: P6_3/mmc (#194)

Alexandria Database API

Basic Information

Formula
SiO2
Alex-ID
agm005230164
Elements
2
Sites
108
Space group
P6_3/mmc (#194)
Crystal system
hexagonal
Volume
2,195.78
ų
Cell a
18.2118
Å
Cell b
18.2119
Å
Cell c
7.6445
Å
α angle
90.00
°
β angle
90.00
°
γ angle
120.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
SiO2
Si
36.00 · 33.3%
O
72.00 · 66.7%

Energy & Stability

Energy above hull
0.0147
eV/atom
Formation energy
-3.2551
eV/atom
Corrected total energy
-903.7734
eV
Raw total energy
-853.2085
eV

Electronic Structure

Indirect band gap
5.7626
eV
Direct band gap
5.7626
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2_8682_spg194

Decomposition

SiO2

Computed at

2024-10-07 07:12:46

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: agm005230164).

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 agm005230164
data_agm005230164
_cell_length_a     18.21177
_cell_length_b     18.21191
_cell_length_c     7.64455
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  120.00026
_cell_volume       2195.77931
_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 0.09384 0.35874 0.04724 1.00000
  Si2 Si 0.64415 0.74089 0.04724 1.00000
  Si3 Si 0.26200 0.90905 0.04724 1.00000
  Si4 Si 0.90616 0.64705 0.54725 1.00000
  Si5 Si 0.35585 0.26490 0.54724 1.00000
  Si6 Si 0.73800 0.09674 0.54724 1.00000
  Si7 Si 0.64415 0.90905 0.04724 1.00000
  Si8 Si 0.26200 0.35874 0.04724 1.00000
  Si9 Si 0.09384 0.74089 0.04725 1.00000
  Si10 Si 0.35585 0.09674 0.54724 1.00000
  Si11 Si 0.73800 0.64705 0.54724 1.00000
  Si12 Si 0.90616 0.26490 0.54724 1.00000
  Si13 Si 0.90616 0.64705 0.95275 1.00000
  Si14 Si 0.35585 0.26490 0.95276 1.00000
  Si15 Si 0.73800 0.09674 0.95276 1.00000
  Si16 Si 0.09384 0.35874 0.45276 1.00000
  Si17 Si 0.64415 0.74089 0.45276 1.00000
  Si18 Si 0.26200 0.90905 0.45276 1.00000
  Si19 Si 0.35585 0.09674 0.95276 1.00000
  Si20 Si 0.73800 0.64705 0.95276 1.00000
  Si21 Si 0.90616 0.26490 0.95276 1.00000
  Si22 Si 0.64415 0.90905 0.45276 1.00000
  Si23 Si 0.26200 0.35874 0.45276 1.00000
  Si24 Si 0.09384 0.74089 0.45275 1.00000
  Si25 Si 0.49253 0.16356 0.25000 1.00000
  Si26 Si 0.83934 0.33476 0.25000 1.00000
  Si27 Si 0.66814 0.51037 0.25000 1.00000
  Si28 Si 0.50747 0.84223 0.75000 1.00000
  Si29 Si 0.16066 0.67103 0.75000 1.00000
  Si30 Si 0.33186 0.49542 0.75000 1.00000
  Si31 Si 0.83934 0.51037 0.25000 1.00000
  Si32 Si 0.66814 0.16356 0.25000 1.00000
  Si33 Si 0.49253 0.33476 0.25000 1.00000
  Si34 Si 0.16066 0.49542 0.75000 1.00000
  Si35 Si 0.33186 0.84223 0.75000 1.00000
  Si36 Si 0.50747 0.67103 0.75000 1.00000
  O1 O 1.00000 0.28044 1.00000 1.00000
  O2 O 0.72246 0.72536 0.00000 1.00000
  O3 O 0.27754 0.00290 1.00000 1.00000
  O4 O 0.00000 0.72536 0.50000 1.00000
  O5 O 0.27754 0.28044 0.50000 1.00000
  O6 O 0.72246 0.00289 0.50000 1.00000
  O7 O 0.72246 0.00289 0.00000 1.00000
  O8 O 0.27754 0.28044 1.00000 1.00000
  O9 O 0.00000 0.72536 0.00000 1.00000
  O10 O 0.27754 0.00290 0.50000 1.00000
  O11 O 0.72246 0.72536 0.50000 1.00000
  O12 O 1.00000 0.28044 0.50000 1.00000
  O13 O 0.11578 0.44034 0.92512 1.00000
  O14 O 0.56255 0.68123 0.92513 1.00000
  O15 O 0.32167 0.88712 0.92512 1.00000
  O16 O 0.88423 0.56545 0.42512 1.00000
  O17 O 0.43745 0.32456 0.42513 1.00000
  O18 O 0.67833 0.11867 0.42512 1.00000
  O19 O 0.56255 0.88712 0.92513 1.00000
  O20 O 0.32167 0.44034 0.92512 1.00000
  O21 O 0.11577 0.68123 0.92512 1.00000
  O22 O 0.43745 0.11867 0.42513 1.00000
  O23 O 0.67833 0.56545 0.42512 1.00000
  O24 O 0.88422 0.32456 0.42512 1.00000
  O25 O 0.88423 0.56545 0.07488 1.00000
  O26 O 0.43745 0.32456 0.07487 1.00000
  O27 O 0.67833 0.11867 0.07488 1.00000
  O28 O 0.11578 0.44034 0.57488 1.00000
  O29 O 0.56255 0.68123 0.57487 1.00000
  O30 O 0.32167 0.88712 0.57488 1.00000
  O31 O 0.43745 0.11867 0.07487 1.00000
  O32 O 0.67833 0.56545 0.07488 1.00000
  O33 O 0.88422 0.32456 0.07488 1.00000
  O34 O 0.56255 0.88712 0.57487 1.00000
  O35 O 0.32167 0.44034 0.57488 1.00000
  O36 O 0.11577 0.68123 0.57488 1.00000
  O37 O 0.16203 0.32695 0.01258 1.00000
  O38 O 0.67595 0.84087 0.01257 1.00000
  O39 O 0.16203 0.84087 0.01258 1.00000
  O40 O 0.83797 0.67884 0.51258 1.00000
  O41 O 0.32405 0.16492 0.51257 1.00000
  O42 O 0.83797 0.16492 0.51258 1.00000
  O43 O 0.83797 0.67884 0.98742 1.00000
  O44 O 0.32405 0.16492 0.98743 1.00000
  O45 O 0.83797 0.16492 0.98742 1.00000
  O46 O 0.16203 0.32695 0.48742 1.00000
  O47 O 0.67595 0.84087 0.48743 1.00000
  O48 O 0.16203 0.84087 0.48742 1.00000
  O49 O 0.09790 0.38767 0.25000 1.00000
  O50 O 0.61523 0.71603 0.25000 1.00000
  O51 O 0.28687 0.90499 0.25000 1.00000
  O52 O 0.90210 0.61812 0.75000 1.00000
  O53 O 0.38477 0.28977 0.75000 1.00000
  O54 O 0.71313 0.10080 0.75000 1.00000
  O55 O 0.61523 0.90499 0.25000 1.00000
  O56 O 0.28687 0.38767 0.25000 1.00000
  O57 O 0.09790 0.71603 0.25000 1.00000
  O58 O 0.38477 0.10080 0.75000 1.00000
  O59 O 0.71313 0.61812 0.75000 1.00000
  O60 O 0.90210 0.28977 0.75000 1.00000
  O61 O 0.52255 0.26417 0.25000 1.00000
  O62 O 0.73873 0.26417 0.25000 1.00000
  O63 O 0.73872 0.48034 0.25000 1.00000
  O64 O 0.47745 0.74162 0.75000 1.00000
  O65 O 0.26128 0.74162 0.75000 1.00000
  O66 O 0.26127 0.52545 0.75000 1.00000
  O67 O 0.57471 0.15230 0.25000 1.00000
  O68 O 0.85059 0.42819 0.25000 1.00000
  O69 O 0.57470 0.42819 0.25000 1.00000
  O70 O 0.42530 0.85349 0.75000 1.00000
  O71 O 0.14941 0.57760 0.75000 1.00000
  O72 O 0.42529 0.57760 0.75000 1.00000
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