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BaH2O3

Alexandria ALEX

Alex-ID: agm005254012 · Space group: Pmc2_1 (#26)

Basic Information

Formula
BaH2O3
Alex-ID
agm005254012
Elements
3
Sites
12
Space group
Pmc2_1 (#26)
Crystal system
orthorhombic
Volume
171.87
ų
Cell a
4.0037
Å
Cell b
6.3078
Å
Cell c
6.8056
Å
α angle
90.00
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
BaH2O3
Ba
2.00 · 16.7%
H
4.00 · 33.3%
O
6.00 · 50.0%

Energy & Stability

Energy above hull
0.3911
eV/atom
Formation energy
-1.4802
eV/atom
Corrected total energy
-64.3162
eV
Raw total energy
-60.1024
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0887
eV
DOS at Fermi level
4.5529
Total magnetisation
4.0000
μB

Additional Information

Prototype ID

AB2C3_606_spg26

Decomposition

BaH4O3 BaO4 Ba(HO)2

Computed at

2023-04-21 14:45:01.588710

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: agm005254012).

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 agm005254012
data_agm005254012
_cell_length_a     4.00368
_cell_length_b     6.30785
_cell_length_c     6.80559
_cell_angle_alpha  90.00000
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       171.87251
_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 0.16078 0.74265 1.00000
  Ba2 Ba 0.00000 0.83922 0.24265 1.00000
  H1 H 0.20397 0.63442 0.80254 1.00000
  H2 H 0.79603 0.63442 0.80254 1.00000
  H3 H 0.79603 0.36558 0.30254 1.00000
  H4 H 0.20397 0.36558 0.30254 1.00000
  O1 O 0.00000 0.72368 0.83913 1.00000
  O2 O 0.00000 0.27632 0.33913 1.00000
  O3 O 0.50000 0.46792 0.75343 1.00000
  O4 O 0.50000 0.53208 0.25343 1.00000
  O5 O 0.50000 0.95396 0.51679 1.00000
  O6 O 0.50000 0.04604 0.01679 1.00000
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