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Ba4H2O3

Alexandria ALEX

Alex-ID: agm005663973 · Space group: Cmce (#64)

Basic Information

Formula
Ba4H2O3
Alex-ID
agm005663973
Elements
3
Sites
18
Space group
Cmce (#64)
Crystal system
orthorhombic
Volume
393.49
ų
Cell a
7.5278
Å
Cell b
7.4802
Å
Cell c
7.9372
Å
α angle
90.00
°
β angle
118.31
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba4H2O3
Ba
8.00 · 44.4%
H
4.00 · 22.2%
O
6.00 · 33.3%

Energy & Stability

Energy above hull
0.0397
eV/atom
Formation energy
-2.0386
eV/atom
Corrected total energy
-94.7848
eV
Raw total energy
-90.5710
eV

Electronic Structure

Indirect band gap
2.6118
eV
Direct band gap
2.6840
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

A2B3C4_315_spg64

Decomposition

BaH2 BaO

Computed at

2023-06-27 03:37:08.118564

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: agm005663973).

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 agm005663973
data_agm005663973
_cell_length_a     7.52777
_cell_length_b     7.48019
_cell_length_c     7.93719
_cell_angle_alpha  90.00000
_cell_angle_beta   118.30783
_cell_angle_gamma  90.00000
_cell_volume       393.48844
_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 0.71934 0.75000 0.93867 1.00000
  Ba2 Ba 0.78066 0.25000 0.06133 1.00000
  Ba3 Ba 0.28066 0.25000 0.06133 1.00000
  Ba4 Ba 0.21934 0.75000 0.93867 1.00000
  Ba5 Ba 0.21462 0.93862 0.42925 1.00000
  Ba6 Ba 0.78538 0.06138 0.57075 1.00000
  Ba7 Ba 0.28538 0.43862 0.57075 1.00000
  Ba8 Ba 0.71462 0.56138 0.42925 1.00000
  H1 H 0.09230 0.57442 0.18459 1.00000
  H2 H 0.90770 0.42558 0.81541 1.00000
  H3 H 0.40770 0.07442 0.81541 1.00000
  H4 H 0.59230 0.92558 0.18459 1.00000
  O1 O 0.00000 0.00000 0.00000 1.00000
  O2 O 0.50000 0.50000 0.00000 1.00000
  O3 O 0.54148 0.75000 0.58296 1.00000
  O4 O 0.95852 0.25000 0.41704 1.00000
  O5 O 0.45852 0.25000 0.41704 1.00000
  O6 O 0.04148 0.75000 0.58296 1.00000
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