Navigation

HEAS Data Platform · Materials Science Database

Si2H2O5

Alexandria ALEX

Alex-ID: agm007103579 · Space group: P-1 (#2)

Basic Information

Formula
Si2H2O5
Alex-ID
agm007103579
Elements
3
Sites
9
Space group
P-1 (#2)
Crystal system
triclinic
Volume
111.06
ų
Cell a
6.0365
Å
Cell b
11.6054
Å
Cell c
13.0181
Å
α angle
168.59
°
β angle
64.00
°
γ angle
124.01
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Si2H2O5
H
2.00 · 22.2%
Si
2.00 · 22.2%
O
5.00 · 55.6%

Energy & Stability

Energy above hull
0.1249
eV/atom
Formation energy
-2.5159
eV/atom
Corrected total energy
-64.7593
eV
Raw total energy
-61.2478
eV

Electronic Structure

Indirect band gap
5.2398
eV
Direct band gap
5.3076
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B2C5_214_spg12

Decomposition

H2O SiO2

Computed at

2024-01-03 12:09:13.854777

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: agm007103579).

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 agm007103579
data_agm007103579
_cell_length_a     6.03648
_cell_length_b     11.60543
_cell_length_c     13.01815
_cell_angle_alpha  168.58597
_cell_angle_beta   64.00447
_cell_angle_gamma  124.00622
_cell_volume       111.06409
_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
  H1 H 0.37569 0.69256 0.14803 1.00000
  H2 H 0.62431 0.30744 0.85197 1.00000
  Si1 Si 0.43614 0.76376 0.57471 1.00000
  Si2 Si 0.56386 0.23624 0.42529 1.00000
  O1 O 0.42075 0.56978 0.96622 1.00000
  O2 O 0.57925 0.43022 0.03378 1.00000
  O3 O 0.42446 0.66975 0.85273 1.00000
  O4 O 0.57554 0.33025 0.14727 1.00000
  O5 O 0.00000 0.00000 0.00000 1.00000
Get direct link