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Ba(H2O3)2

Alexandria ALEX

Alex-ID: agm005277433 · Space group: C2/c (#15)

Alexandria Database API

Basic Information

Formula
Ba(H2O3)2
Alex-ID
agm005277433
Elements
3
Sites
22
Space group
C2/c (#15)
Crystal system
monoclinic
Volume
225.99
ų
Cell a
5.3141
Å
Cell b
5.3141
Å
Cell c
8.3704
Å
α angle
84.57
°
β angle
84.57
°
γ angle
74.34
°

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
0.1384
eV/atom
Formation energy
-1.3740
eV/atom
Corrected total energy
-119.4893
eV
Raw total energy
-111.0618
eV

Electronic Structure

Indirect band gap
2.4700
eV
Direct band gap
2.4700
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB4C6_104_spg15

Decomposition

BaH4O3 BaH8O5 BaO10

Computed at

2023-05-08 21:57:29.690613

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: agm005277433).

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 agm005277433
data_agm005277433
_cell_length_a     5.31409
_cell_length_b     5.31409
_cell_length_c     8.37043
_cell_angle_alpha  84.56869
_cell_angle_beta   84.56869
_cell_angle_gamma  74.33889
_cell_volume       225.99020
_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 0.78725 0.20886 0.23183 1.00000
  Ba2 Ba 0.20886 0.78725 0.73183 1.00000
  H1 H 0.27009 0.32298 0.43798 1.00000
  H2 H 0.67268 0.72593 0.02561 1.00000
  H3 H 0.72593 0.67268 0.52561 1.00000
  H4 H 0.32298 0.27009 0.93798 1.00000
  H5 H 0.35934 0.81701 0.35465 1.00000
  H6 H 0.81701 0.35934 0.85465 1.00000
  H7 H 0.17863 0.63683 0.10895 1.00000
  H8 H 0.63683 0.17863 0.60895 1.00000
  O1 O 0.18755 0.15879 0.44297 1.00000
  O2 O 0.83678 0.80864 0.02063 1.00000
  O3 O 0.80864 0.83678 0.52063 1.00000
  O4 O 0.15879 0.18755 0.94297 1.00000
  O5 O 0.32996 0.01128 0.30492 1.00000
  O6 O 0.98439 0.66623 0.15867 1.00000
  O7 O 0.66623 0.98439 0.65867 1.00000
  O8 O 0.01128 0.32996 0.80492 1.00000
  O9 O 0.38395 0.54117 0.43053 1.00000
  O10 O 0.45448 0.61231 0.03288 1.00000
  O11 O 0.61231 0.45448 0.53288 1.00000
  O12 O 0.54117 0.38395 0.93053 1.00000
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