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Si3O7

Alexandria ALEX

Alex-ID: agm005227145 · Space group: P1 (#1)

Basic Information

Formula
Si3O7
Alex-ID
agm005227145
Elements
2
Sites
20
Space group
P1 (#1)
Crystal system
triclinic
Volume
338.00
ų
Cell a
7.2461
Å
Cell b
7.2570
Å
Cell c
6.9135
Å
α angle
98.12
°
β angle
101.37
°
γ angle
104.52
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si3O7
Si
6.00 · 30.0%
O
14.00 · 70.0%

Energy & Stability

Energy above hull
0.2326
eV/atom
Formation energy
-2.7332
eV/atom
Corrected total energy
-156.6170
eV
Raw total energy
-146.7850
eV

Electronic Structure

Indirect band gap
0.2823
eV
Direct band gap
0.3428
eV
DOS at Fermi level
1.9444
Total magnetisation
2.0540
μB

Additional Information

Prototype ID

A3B7_300_spg1

Decomposition

Si6O13 O2

Computed at

2023-05-08 23:25:30.935482

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: agm005227145).

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 agm005227145
data_agm005227145
_cell_length_a     7.24614
_cell_length_b     7.25696
_cell_length_c     6.91348
_cell_angle_alpha  98.11734
_cell_angle_beta   101.37454
_cell_angle_gamma  104.51605
_cell_volume       337.99502
_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 0.52380 0.91968 0.10860 1.00000
  Si2 Si 0.71420 0.65284 0.89641 1.00000
  Si3 Si 0.85781 0.10014 0.51319 1.00000
  Si4 Si 0.12122 0.81459 0.23683 1.00000
  Si5 Si 0.08507 0.40072 0.31836 1.00000
  Si6 Si 0.74636 0.23615 0.91656 1.00000
  O1 O 0.29770 0.35340 0.35748 1.00000
  O2 O 0.95549 0.31505 0.47277 1.00000
  O3 O 0.67725 0.97351 0.32746 1.00000
  O4 O 0.03354 0.98439 0.55286 1.00000
  O5 O 0.13136 0.63764 0.35462 1.00000
  O6 O 0.57258 0.09753 0.99063 1.00000
  O7 O 0.72425 0.70278 0.67218 1.00000
  O8 O 0.54028 0.72261 0.97497 1.00000
  O9 O 0.67005 0.41901 0.85976 1.00000
  O10 O 0.78325 0.11478 0.71853 1.00000
  O11 O 0.30076 0.87852 0.13244 1.00000
  O12 O 0.91678 0.76118 0.06839 1.00000
  O13 O 0.95156 0.30941 0.08785 1.00000
  O14 O 0.14891 0.02092 0.40198 1.00000
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