SiO2
Alexandria ALEXAlex-ID: agm005239646 · Space group: Ia-3d (#230)
Basic Information
Formula
SiO2
Alex-ID
agm005239646
Elements
2
Sites
144
Space group
Ia-3d (#230)
Crystal system
cubic
Volume
1,883.31
ų
Cell a
13.4746
Å
Cell b
13.4746
Å
Cell c
13.4746
Å
α angle
109.47
°
β angle
109.47
°
γ angle
109.47
°
Composition
Element Composition (atomic fraction)
Composition Info
Formula
SiO2
Si
48.00 · 33.3%
O
96.00 · 66.7%
Energy & Stability
Energy above hull
0.3054
eV/atom
Formation energy
-2.9644
eV/atom
Corrected total energy
-1,163.1677
eV
Raw total energy
-1,095.7479
eV
Electronic Structure
Indirect band gap
4.2121
eV
Direct band gap
4.2121
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB
Additional Information
Prototype ID
AB2_8684_spg230
Decomposition
SiO2
Computed at
2024-10-07 06:36:22
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: agm005239646).
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 agm005239646
data_agm005239646
_cell_length_a 13.47456
_cell_length_b 13.47456
_cell_length_c 13.47456
_cell_angle_alpha 109.47122
_cell_angle_beta 109.47122
_cell_angle_gamma 109.47122
_cell_volume 1883.31109
_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 0.43576 0.26605 0.87477 1.00000
Si2 Si 0.60872 0.23395 0.66971 1.00000
Si3 Si 0.89128 0.56099 0.62523 1.00000
Si4 Si 0.06424 0.93901 0.83029 1.00000
Si5 Si 0.87477 0.43576 0.26605 1.00000
Si6 Si 0.66971 0.60872 0.23395 1.00000
Si7 Si 0.62523 0.89128 0.56099 1.00000
Si8 Si 0.83029 0.06424 0.93901 1.00000
Si9 Si 0.26605 0.87477 0.43576 1.00000
Si10 Si 0.23395 0.66971 0.60872 1.00000
Si11 Si 0.56099 0.62523 0.89128 1.00000
Si12 Si 0.93901 0.83029 0.06424 1.00000
Si13 Si 0.56424 0.73395 0.12523 1.00000
Si14 Si 0.39128 0.76605 0.33029 1.00000
Si15 Si 0.10872 0.43901 0.37477 1.00000
Si16 Si 0.93576 0.06099 0.16971 1.00000
Si17 Si 0.12523 0.56424 0.73395 1.00000
Si18 Si 0.33029 0.39128 0.76605 1.00000
Si19 Si 0.37477 0.10872 0.43901 1.00000
Si20 Si 0.16971 0.93576 0.06099 1.00000
Si21 Si 0.73395 0.12523 0.56424 1.00000
Si22 Si 0.76605 0.33029 0.39128 1.00000
Si23 Si 0.43901 0.37477 0.10872 1.00000
Si24 Si 0.06099 0.16971 0.93576 1.00000
Si25 Si 0.06424 0.62523 0.23395 1.00000
Si26 Si 0.60872 0.87477 0.93901 1.00000
Si27 Si 0.89128 0.83029 0.26605 1.00000
Si28 Si 0.43576 0.66971 0.56099 1.00000
Si29 Si 0.23395 0.06424 0.62523 1.00000
Si30 Si 0.93901 0.60872 0.87477 1.00000
Si31 Si 0.26605 0.89128 0.83029 1.00000
Si32 Si 0.56099 0.43576 0.66971 1.00000
Si33 Si 0.62523 0.23395 0.06424 1.00000
Si34 Si 0.87477 0.93901 0.60872 1.00000
Si35 Si 0.83029 0.26605 0.89128 1.00000
Si36 Si 0.66971 0.56099 0.43576 1.00000
Si37 Si 0.93576 0.37477 0.76605 1.00000
Si38 Si 0.39128 0.12523 0.06099 1.00000
Si39 Si 0.10872 0.16971 0.73395 1.00000
Si40 Si 0.56424 0.33029 0.43901 1.00000
Si41 Si 0.76605 0.93576 0.37477 1.00000
Si42 Si 0.06099 0.39128 0.12523 1.00000
Si43 Si 0.73395 0.10872 0.16971 1.00000
Si44 Si 0.43901 0.56424 0.33029 1.00000
Si45 Si 0.37477 0.76605 0.93576 1.00000
Si46 Si 0.12523 0.06099 0.39128 1.00000
Si47 Si 0.16971 0.73395 0.10872 1.00000
Si48 Si 0.33029 0.43901 0.56424 1.00000
O1 O 0.37618 0.31250 0.95805 1.00000
O2 O 0.64555 0.18750 0.56368 1.00000
O3 O 0.85445 0.41813 0.54195 1.00000
O4 O 0.12382 0.08187 0.93632 1.00000
O5 O 0.95805 0.37618 0.31250 1.00000
O6 O 0.56368 0.64555 0.18750 1.00000
O7 O 0.54195 0.85445 0.41813 1.00000
O8 O 0.93632 0.12382 0.08187 1.00000
O9 O 0.31250 0.95805 0.37618 1.00000
O10 O 0.18750 0.56368 0.64555 1.00000
O11 O 0.41813 0.54195 0.85445 1.00000
O12 O 0.08187 0.93632 0.12382 1.00000
O13 O 0.62382 0.68750 0.04195 1.00000
O14 O 0.35445 0.81250 0.43632 1.00000
O15 O 0.14555 0.58187 0.45805 1.00000
O16 O 0.87618 0.91813 0.06368 1.00000
O17 O 0.04195 0.62382 0.68750 1.00000
O18 O 0.43632 0.35445 0.81250 1.00000
O19 O 0.45805 0.14555 0.58187 1.00000
O20 O 0.06368 0.87618 0.91813 1.00000
O21 O 0.68750 0.04195 0.62382 1.00000
O22 O 0.81250 0.43632 0.35445 1.00000
O23 O 0.58187 0.45805 0.14555 1.00000
O24 O 0.91813 0.06368 0.87618 1.00000
O25 O 0.12382 0.54195 0.18750 1.00000
O26 O 0.64555 0.95805 0.08187 1.00000
O27 O 0.85445 0.93632 0.31250 1.00000
O28 O 0.37618 0.56368 0.41813 1.00000
O29 O 0.18750 0.12382 0.54195 1.00000
O30 O 0.08187 0.64555 0.95805 1.00000
O31 O 0.31250 0.85445 0.93632 1.00000
O32 O 0.41813 0.37618 0.56368 1.00000
O33 O 0.54195 0.18750 0.12382 1.00000
O34 O 0.95805 0.08187 0.64555 1.00000
O35 O 0.93632 0.31250 0.85445 1.00000
O36 O 0.56368 0.41813 0.37618 1.00000
O37 O 0.87618 0.45805 0.81250 1.00000
O38 O 0.35445 0.04195 0.91813 1.00000
O39 O 0.14555 0.06368 0.68750 1.00000
O40 O 0.62382 0.43632 0.58187 1.00000
O41 O 0.81250 0.87618 0.45805 1.00000
O42 O 0.91813 0.35445 0.04195 1.00000
O43 O 0.68750 0.14555 0.06368 1.00000
O44 O 0.58187 0.62382 0.43632 1.00000
O45 O 0.45805 0.81250 0.87618 1.00000
O46 O 0.04195 0.91813 0.35445 1.00000
O47 O 0.06368 0.68750 0.14555 1.00000
O48 O 0.43632 0.58187 0.62382 1.00000
O49 O 0.36297 0.13703 0.75000 1.00000
O50 O 0.61297 0.36297 0.72595 1.00000
O51 O 0.88703 0.61297 0.75000 1.00000
O52 O 0.13703 0.88703 0.77405 1.00000
O53 O 0.75000 0.36297 0.13703 1.00000
O54 O 0.72595 0.61297 0.36297 1.00000
O55 O 0.75000 0.88703 0.61297 1.00000
O56 O 0.77405 0.13703 0.88703 1.00000
O57 O 0.13703 0.75000 0.36297 1.00000
O58 O 0.36297 0.72595 0.61297 1.00000
O59 O 0.61297 0.75000 0.88703 1.00000
O60 O 0.88703 0.77405 0.13703 1.00000
O61 O 0.63703 0.86297 0.25000 1.00000
O62 O 0.38703 0.63703 0.27405 1.00000
O63 O 0.11297 0.38703 0.25000 1.00000
O64 O 0.86297 0.11297 0.22595 1.00000
O65 O 0.25000 0.63703 0.86297 1.00000
O66 O 0.27405 0.38703 0.63703 1.00000
O67 O 0.25000 0.11297 0.38703 1.00000
O68 O 0.22595 0.86297 0.11297 1.00000
O69 O 0.86297 0.25000 0.63703 1.00000
O70 O 0.63703 0.27405 0.38703 1.00000
O71 O 0.38703 0.25000 0.11297 1.00000
O72 O 0.11297 0.22595 0.86297 1.00000
O73 O 0.54757 0.25000 0.95243 1.00000
O74 O 0.70243 0.25000 0.79757 1.00000
O75 O 0.79757 0.59515 0.54757 1.00000
O76 O 0.95243 0.90485 0.70243 1.00000
O77 O 0.95243 0.54757 0.25000 1.00000
O78 O 0.79757 0.70243 0.25000 1.00000
O79 O 0.54757 0.79757 0.59515 1.00000
O80 O 0.70243 0.95243 0.90485 1.00000
O81 O 0.25000 0.95243 0.54757 1.00000
O82 O 0.25000 0.79757 0.70243 1.00000
O83 O 0.59515 0.54757 0.79757 1.00000
O84 O 0.90485 0.70243 0.95243 1.00000
O85 O 0.45243 0.75000 0.04757 1.00000
O86 O 0.29757 0.75000 0.20243 1.00000
O87 O 0.20243 0.40485 0.45243 1.00000
O88 O 0.04757 0.09515 0.29757 1.00000
O89 O 0.04757 0.45243 0.75000 1.00000
O90 O 0.20243 0.29757 0.75000 1.00000
O91 O 0.45243 0.20243 0.40485 1.00000
O92 O 0.29757 0.04757 0.09515 1.00000
O93 O 0.75000 0.04757 0.45243 1.00000
O94 O 0.75000 0.20243 0.29757 1.00000
O95 O 0.40485 0.45243 0.20243 1.00000
O96 O 0.09515 0.29757 0.04757 1.00000
