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H3O2

Alexandria ALEX

Alex-ID: agm005269231 · Space group: C2/c (#15)

Basic Information

Formula
H3O2
Alex-ID
agm005269231
Elements
2
Sites
20
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
167.47
ų
Cell a
6.5197
Å
Cell b
6.5197
Å
Cell c
4.4853
Å
α angle
70.74
°
β angle
70.74
°
γ angle
92.40
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
H3O2
H
12.00 · 60.0%
O
8.00 · 40.0%

Energy & Stability

Energy above hull
0.0424
eV/atom
Formation energy
-1.2019
eV/atom
Corrected total energy
-102.5813
eV
Raw total energy
-96.9630
eV

Electronic Structure

Indirect band gap
3.9637
eV
Direct band gap
4.1087
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3_3301_spg15

Decomposition

H2O O2

Computed at

2023-05-08 01:21:46.655315

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: agm005269231).

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 agm005269231
data_agm005269231
_cell_length_a     6.51968
_cell_length_b     6.51968
_cell_length_c     4.48528
_cell_angle_alpha  70.74413
_cell_angle_beta   70.74413
_cell_angle_gamma  92.40072
_cell_volume       167.47214
_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 0.22675 0.17817 0.99402 1.00000
  H2 H 0.77325 0.82183 0.00598 1.00000
  H3 H 0.82183 0.77325 0.50598 1.00000
  H4 H 0.17817 0.22675 0.49402 1.00000
  H5 H 0.45769 0.75770 0.43078 1.00000
  H6 H 0.54231 0.24230 0.56922 1.00000
  H7 H 0.24230 0.54231 0.06922 1.00000
  H8 H 0.75770 0.45769 0.93078 1.00000
  H9 H 0.72407 0.03242 0.12078 1.00000
  H10 H 0.27593 0.96758 0.87922 1.00000
  H11 H 0.96758 0.27593 0.37922 1.00000
  H12 H 0.03242 0.72407 0.62078 1.00000
  O1 O 0.69074 0.29959 0.09125 1.00000
  O2 O 0.30926 0.70041 0.90875 1.00000
  O3 O 0.70041 0.30926 0.40875 1.00000
  O4 O 0.29959 0.69074 0.59125 1.00000
  O5 O 0.71297 0.86918 0.20521 1.00000
  O6 O 0.28703 0.13082 0.79479 1.00000
  O7 O 0.13082 0.28703 0.29479 1.00000
  O8 O 0.86918 0.71297 0.70521 1.00000
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