SiO2
Alexandria ALEXAlex-ID: agm005271069 · Space group: Cc (#9)
Basic Information
Formula
SiO2
Alex-ID
agm005271069
Elements
2
Sites
72
Space group
Cc (#9)
Crystal system
monoclinic
Volume
1,122.90
ų
Cell a
9.7779
Å
Cell b
9.7779
Å
Cell c
24.2686
Å
α angle
74.73
°
β angle
74.73
°
γ angle
30.20
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SiO2
Si
24.00 · 33.3%
O
48.00 · 66.7%
Energy & Stability
Energy above hull
0.0026
eV/atom
Formation energy
-3.2672
eV/atom
Corrected total energy
-603.3817
eV
Raw total energy
-569.6717
eV
Electronic Structure
Indirect band gap
5.5552
eV
Direct band gap
5.5552
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2_2655_spg9
Decomposition
SiO2
Computed at
2024-10-07 15:44:45
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: agm005271069).
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
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Raw CIF Data
# CIF generated by HEAS from Alexandria entry agm005271069
data_agm005271069
_cell_length_a 9.77787
_cell_length_b 9.77787
_cell_length_c 24.26856
_cell_angle_alpha 74.73155
_cell_angle_beta 74.73155
_cell_angle_gamma 30.20087
_cell_volume 1122.90085
_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 0.02999 0.11461 0.95886 1.00000
Si2 Si 0.96887 0.87517 0.55752 1.00000
Si3 Si 0.88567 0.81621 0.85359 1.00000
Si4 Si 0.84821 0.75107 0.98930 1.00000
Si5 Si 0.46403 0.36877 0.63259 1.00000
Si6 Si 0.75107 0.84821 0.48930 1.00000
Si7 Si 0.52591 0.60985 0.88478 1.00000
Si8 Si 0.20931 0.31353 0.71698 1.00000
Si9 Si 0.50797 0.58502 0.19095 1.00000
Si10 Si 0.10401 0.17952 0.15236 1.00000
Si11 Si 0.24946 0.15153 0.01842 1.00000
Si12 Si 0.58502 0.50797 0.69095 1.00000
Si13 Si 0.60985 0.52591 0.38478 1.00000
Si14 Si 0.15153 0.24946 0.51842 1.00000
Si15 Si 0.31353 0.20931 0.21698 1.00000
Si16 Si 0.48234 0.41138 0.81909 1.00000
Si17 Si 0.77538 0.67037 0.29467 1.00000
Si18 Si 0.87517 0.96887 0.05752 1.00000
Si19 Si 0.11461 0.02999 0.45886 1.00000
Si20 Si 0.41138 0.48234 0.31909 1.00000
Si21 Si 0.81621 0.88567 0.35359 1.00000
Si22 Si 0.17952 0.10401 0.65236 1.00000
Si23 Si 0.36877 0.46403 0.13259 1.00000
Si24 Si 0.67037 0.77538 0.79467 1.00000
O1 O 0.15470 0.15118 0.58408 1.00000
O2 O 0.89759 0.59823 0.74118 1.00000
O3 O 0.00621 0.00056 0.01482 1.00000
O4 O 0.50271 0.48507 0.64836 1.00000
O5 O 0.08319 0.74524 0.31959 1.00000
O6 O 0.26116 0.56681 0.58099 1.00000
O7 O 0.20809 0.23184 0.66683 1.00000
O8 O 0.42092 0.11934 0.49962 1.00000
O9 O 0.75511 0.79179 0.83870 1.00000
O10 O 0.24356 0.91452 0.18782 1.00000
O11 O 0.88115 0.58002 0.51247 1.00000
O12 O 0.06210 0.75695 0.11162 1.00000
O13 O 0.15656 0.14005 0.97601 1.00000
O14 O 0.14005 0.15656 0.47601 1.00000
O15 O 0.91452 0.24356 0.68782 1.00000
O16 O 0.08079 0.37953 0.26995 1.00000
O17 O 0.85795 0.86275 0.52390 1.00000
O18 O 0.72951 0.41389 0.93615 1.00000
O19 O 0.15118 0.15470 0.08408 1.00000
O20 O 0.77936 0.45081 0.17082 1.00000
O21 O 0.64066 0.63452 0.82912 1.00000
O22 O 0.75695 0.06210 0.61162 1.00000
O23 O 0.37953 0.08079 0.76995 1.00000
O24 O 0.56681 0.26116 0.08099 1.00000
O25 O 0.34200 0.35641 0.68957 1.00000
O26 O 0.23184 0.20809 0.16683 1.00000
O27 O 0.45081 0.77936 0.67082 1.00000
O28 O 0.84158 0.83534 0.42191 1.00000
O29 O 0.58002 0.88115 0.01247 1.00000
O30 O 0.41389 0.72951 0.43615 1.00000
O31 O 0.35641 0.34200 0.18957 1.00000
O32 O 0.86275 0.85795 0.02390 1.00000
O33 O 0.00056 0.00621 0.51482 1.00000
O34 O 0.47362 0.52795 0.75622 1.00000
O35 O 0.48507 0.50271 0.14836 1.00000
O36 O 0.48248 0.50194 0.36697 1.00000
O37 O 0.79179 0.75511 0.33870 1.00000
O38 O 0.54631 0.20956 0.33416 1.00000
O39 O 0.11934 0.42092 0.99962 1.00000
O40 O 0.22572 0.90963 0.90777 1.00000
O41 O 0.90963 0.22572 0.40777 1.00000
O42 O 0.83534 0.84158 0.92191 1.00000
O43 O 0.74524 0.08319 0.81959 1.00000
O44 O 0.20956 0.54631 0.83415 1.00000
O45 O 0.63452 0.64066 0.32912 1.00000
O46 O 0.59823 0.89759 0.24118 1.00000
O47 O 0.50194 0.48248 0.86697 1.00000
O48 O 0.52795 0.47362 0.25622 1.00000
