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Ba5(HO)2

Alexandria ALEX

Alex-ID: agm007226644 · Space group: Cc (#9)

Basic Information

Formula
Ba5(HO)2
Alex-ID
agm007226644
Elements
3
Sites
18
Space group
Cc (#9)
Crystal system
monoclinic
Volume
607.22
ų
Cell a
11.3951
Å
Cell b
11.3951
Å
Cell c
8.5138
Å
α angle
71.19
°
β angle
71.19
°
γ angle
35.72
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba5(HO)2
Ba
10.00 · 55.6%
H
4.00 · 22.2%
O
4.00 · 22.2%

Energy & Stability

Energy above hull
0.0985
eV/atom
Formation energy
-1.3522
eV/atom
Corrected total energy
-76.3589
eV
Raw total energy
-73.5498
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0015
eV
DOS at Fermi level
8.0575
Total magnetisation
-0.0201
μB

Additional Information

Prototype ID

A2B2C5_129_spg46

Decomposition

BaH2 Ba BaO

Computed at

2024-03-15 19:45:26.116243

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: agm007226644).

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 agm007226644
data_agm007226644
_cell_length_a     11.39512
_cell_length_b     11.39512
_cell_length_c     8.51384
_cell_angle_alpha  71.19099
_cell_angle_beta   71.19099
_cell_angle_gamma  35.71701
_cell_volume       607.22391
_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 0.77255 0.78693 0.89631 1.00000
  Ba2 Ba 0.20236 0.22933 0.79399 1.00000
  Ba3 Ba 0.78693 0.77255 0.39631 1.00000
  Ba4 Ba 0.22933 0.20236 0.29399 1.00000
  Ba5 Ba 0.51993 0.66120 0.19962 1.00000
  Ba6 Ba 0.44152 0.33896 0.91705 1.00000
  Ba7 Ba 0.66120 0.51993 0.69962 1.00000
  Ba8 Ba 0.33896 0.44152 0.41705 1.00000
  Ba9 Ba 0.00802 0.96011 0.59387 1.00000
  Ba10 Ba 0.96011 0.00802 0.09387 1.00000
  H1 H 0.53115 0.79438 0.39709 1.00000
  H2 H 0.60193 0.13609 0.21635 1.00000
  H3 H 0.79438 0.53115 0.89709 1.00000
  H4 H 0.13609 0.60193 0.71635 1.00000
  O1 O 0.42023 0.11259 0.99424 1.00000
  O2 O 0.11259 0.42023 0.49424 1.00000
  O3 O 0.21861 0.76405 0.32749 1.00000
  O4 O 0.76405 0.21861 0.82749 1.00000
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