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Ba(H2O)2

Alexandria ALEX

Alex-ID: agm096561233 · Space group: P1 (#1)

Basic Information

Formula
Ba(H2O)2
Alex-ID
agm096561233
Elements
3
Sites
7
Space group
P1 (#1)
Crystal system
triclinic
Volume
83.15
ų
Cell a
3.7959
Å
Cell b
4.0337
Å
Cell c
5.6300
Å
α angle
75.04
°
β angle
91.59
°
γ angle
87.70
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba(H2O)2
Ba
1.00 · 14.3%
H
4.00 · 57.1%
O
2.00 · 28.6%

Energy & Stability

Energy above hull
0.0280
eV/atom
Formation energy
-1.4865
eV/atom
Corrected total energy
-35.2034
eV
Raw total energy
-33.7988
eV

Electronic Structure

Indirect band gap
4.1409
eV
Direct band gap
4.1409
eV
DOS at Fermi level
0.0000
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C4_1181_spg10

Decomposition

Ba(HO)2 H2

Computed at

2025-04-10 19:58:35

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: agm096561233).

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 agm096561233
data_agm096561233
_cell_length_a     3.79585
_cell_length_b     4.03368
_cell_length_c     5.63003
_cell_angle_alpha  75.03880
_cell_angle_beta   91.59199
_cell_angle_gamma  87.69720
_cell_volume       83.14832
_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 0.92474 0.78675 0.96136 1.00000
  H1 H 0.38482 0.66801 0.56472 1.00000
  H2 H 0.88976 0.46717 0.50010 1.00000
  H3 H 0.01365 0.31736 0.49263 1.00000
  H4 H 0.43842 0.14131 0.27408 1.00000
  O1 O 0.43170 0.24022 0.09281 1.00000
  O2 O 0.41693 0.87918 0.61430 1.00000
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