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Ba(H2O3)2

Alexandria ALEX

Alex-ID: agm005282724 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ba(H2O3)2
Alex-ID
agm005282724
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
238.95
ų
Cell a
6.1053
Å
Cell b
6.1053
Å
Cell c
6.4358
Å
α angle
87.04
°
β angle
87.04
°
γ angle
92.73
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(H2O3)2
Ba
2.00 · 9.1%
H
8.00 · 36.4%
O
12.00 · 54.5%

Energy & Stability

Energy above hull
0.1339
eV/atom
Formation energy
-1.3785
eV/atom
Corrected total energy
-119.5880
eV
Raw total energy
-111.1605
eV

Electronic Structure

Indirect band gap
2.4510
eV
Direct band gap
2.5297
eV
DOS at Fermi level
0.0000
Total magnetisation
-0.0004
μB

Additional Information

Prototype ID

AB4C6_171_spg15

Decomposition

BaH4O3 BaH8O5 BaO10

Computed at

2023-05-08 21:54:09.516363

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: agm005282724).

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 agm005282724
data_agm005282724
_cell_length_a     6.10531
_cell_length_b     6.10531
_cell_length_c     6.43577
_cell_angle_alpha  87.03584
_cell_angle_beta   87.03584
_cell_angle_gamma  92.72970
_cell_volume       238.94618
_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 0.80458 0.19542 0.25000 1.00000
  Ba2 Ba 0.19542 0.80458 0.75000 1.00000
  H1 H 0.98561 0.33141 0.73492 1.00000
  H2 H 0.66859 0.01439 0.76508 1.00000
  H3 H 0.01439 0.66859 0.26508 1.00000
  H4 H 0.33141 0.98561 0.23492 1.00000
  H5 H 0.35311 0.26211 0.92715 1.00000
  H6 H 0.73789 0.64689 0.57285 1.00000
  H7 H 0.64689 0.73789 0.07285 1.00000
  H8 H 0.26211 0.35311 0.42715 1.00000
  O1 O 0.04580 0.22734 0.85861 1.00000
  O2 O 0.77266 0.95420 0.64139 1.00000
  O3 O 0.95420 0.77266 0.14139 1.00000
  O4 O 0.22734 0.04580 0.35861 1.00000
  O5 O 0.22549 0.36957 0.93197 1.00000
  O6 O 0.63043 0.77451 0.56803 1.00000
  O7 O 0.77451 0.63043 0.06803 1.00000
  O8 O 0.36957 0.22549 0.43197 1.00000
  O9 O 0.09375 0.52909 0.42244 1.00000
  O10 O 0.47091 0.90625 0.07756 1.00000
  O11 O 0.90625 0.47091 0.57756 1.00000
  O12 O 0.52909 0.09375 0.92244 1.00000
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