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Si2O3

Alexandria ALEX

Alex-ID: agm005233754 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Si2O3
Alex-ID
agm005233754
Elements
2
Sites
50
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
732.29
ų
Cell a
10.8226
Å
Cell b
10.8226
Å
Cell c
15.1849
Å
α angle
47.12
°
β angle
47.12
°
γ angle
36.13
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2O3
Si
20.00 · 40.0%
O
30.00 · 60.0%

Energy & Stability

Energy above hull
0.4028
eV/atom
Formation energy
-2.5400
eV/atom
Corrected total energy
-384.2079
eV
Raw total energy
-363.1392
eV

Electronic Structure

Indirect band gap
1.5491
eV
Direct band gap
1.6071
eV
DOS at Fermi level
-0.0002
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

A2B3_4402_spg15

Decomposition

SiO2 Si

Computed at

2024-10-07 18:07:51

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: agm005233754).

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 agm005233754
data_agm005233754
_cell_length_a     10.82255
_cell_length_b     10.82255
_cell_length_c     15.18486
_cell_angle_alpha  47.12049
_cell_angle_beta   47.12049
_cell_angle_gamma  36.12571
_cell_volume       732.29443
_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 0.43585 0.60056 0.62661 1.00000
  Si2 Si 0.39944 0.56415 0.87339 1.00000
  Si3 Si 0.56415 0.39944 0.37339 1.00000
  Si4 Si 0.60056 0.43585 0.12661 1.00000
  Si5 Si 0.04523 0.60864 0.81587 1.00000
  Si6 Si 0.39136 0.95477 0.68413 1.00000
  Si7 Si 0.95477 0.39136 0.18413 1.00000
  Si8 Si 0.60864 0.04523 0.31587 1.00000
  Si9 Si 0.69471 0.07913 0.75163 1.00000
  Si10 Si 0.92087 0.30529 0.74837 1.00000
  Si11 Si 0.30529 0.92087 0.24837 1.00000
  Si12 Si 0.07913 0.69471 0.25163 1.00000
  Si13 Si 0.66558 0.16067 0.92680 1.00000
  Si14 Si 0.83933 0.33442 0.57320 1.00000
  Si15 Si 0.33442 0.83933 0.07320 1.00000
  Si16 Si 0.16067 0.66558 0.42680 1.00000
  Si17 Si 0.95495 0.68789 0.03237 1.00000
  Si18 Si 0.31211 0.04505 0.46763 1.00000
  Si19 Si 0.04505 0.31211 0.96763 1.00000
  Si20 Si 0.68789 0.95495 0.53237 1.00000
  O1 O 0.26144 0.56797 0.68730 1.00000
  O2 O 0.43203 0.73856 0.81270 1.00000
  O3 O 0.73856 0.43203 0.31270 1.00000
  O4 O 0.56797 0.26144 0.18730 1.00000
  O5 O 0.81382 0.82980 0.77640 1.00000
  O6 O 0.17020 0.18618 0.72360 1.00000
  O7 O 0.18618 0.17020 0.22360 1.00000
  O8 O 0.82980 0.81382 0.27640 1.00000
  O9 O 0.89258 0.09598 0.65555 1.00000
  O10 O 0.90402 0.10742 0.84445 1.00000
  O11 O 0.10742 0.90402 0.34445 1.00000
  O12 O 0.09598 0.89258 0.15555 1.00000
  O13 O 0.72995 0.93567 0.05248 1.00000
  O14 O 0.06433 0.27005 0.44752 1.00000
  O15 O 0.27005 0.06433 0.94752 1.00000
  O16 O 0.93567 0.72995 0.55248 1.00000
  O17 O 0.37060 0.82242 0.50300 1.00000
  O18 O 0.17758 0.62940 0.99700 1.00000
  O19 O 0.62940 0.17758 0.49700 1.00000
  O20 O 0.82242 0.37060 0.00300 1.00000
  O21 O 0.38683 0.61317 0.75000 1.00000
  O22 O 0.61317 0.38683 0.25000 1.00000
  O23 O 0.00097 0.68191 0.90651 1.00000
  O24 O 0.31809 0.99903 0.59349 1.00000
  O25 O 0.99903 0.31809 0.09349 1.00000
  O26 O 0.68191 0.00097 0.40651 1.00000
  O27 O 0.58836 0.14406 0.87246 1.00000
  O28 O 0.85594 0.41164 0.62754 1.00000
  O29 O 0.41164 0.85594 0.12754 1.00000
  O30 O 0.14406 0.58836 0.37246 1.00000
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