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Ba(H3O2)2

Alexandria ALEX

Alex-ID: agm003661349 · Space group: I-42m (#121)

Basic Information

Formula
Ba(H3O2)2
Alex-ID
agm003661349
Elements
3
Sites
11
Space group
I-42m (#121)
Crystal system
tetragonal
Volume
108.63
ų
Cell a
5.2067
Å
Cell b
5.2067
Å
Cell c
5.2067
Å
α angle
110.52
°
β angle
108.95
°
γ angle
108.95
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(H3O2)2
Ba
1.00 · 9.1%
H
6.00 · 54.5%
O
4.00 · 36.4%

Energy & Stability

Energy above hull
0.9214
eV/atom
Formation energy
-0.8065
eV/atom
Corrected total energy
-50.0656
eV
Raw total energy
-47.2564
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
2.8621
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_187_spg121

Decomposition

BaH4O3 BaH8O5

Computed at

2022-04-08 11:20:09.173102

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: agm003661349).

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 agm003661349
data_agm003661349
_cell_length_a     5.20672
_cell_length_b     5.20672
_cell_length_c     5.20672
_cell_angle_alpha  110.52493
_cell_angle_beta   108.94695
_cell_angle_gamma  108.94695
_cell_volume       108.63244
_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
  Ba1 Ba 0.00000 0.00000 0.00000 1.00000
  H1 H 0.00000 0.94948 0.49134 1.00000
  H2 H 0.00000 0.49134 0.94948 1.00000
  H3 H 0.54186 0.05052 0.05052 1.00000
  H4 H 0.50000 0.00000 0.50000 1.00000
  H5 H 0.45814 0.50866 0.50866 1.00000
  H6 H 0.50000 0.50000 0.00000 1.00000
  O1 O 0.00000 0.15216 0.57384 1.00000
  O2 O 0.57832 0.42616 0.42616 1.00000
  O3 O 0.00000 0.57384 0.15216 1.00000
  O4 O 0.42168 0.84784 0.84784 1.00000
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