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Ba2Li(H4O3)2

Alexandria ALEX

Alex-ID: agm006705259 · Space group: Pm (#6)

Basic Information

Formula
Ba2Li(H4O3)2
Alex-ID
agm006705259
Elements
4
Sites
17
Space group
Pm (#6)
Crystal system
monoclinic
Volume
238.74
ų
Cell a
4.2115
Å
Cell b
6.0793
Å
Cell c
9.3613
Å
α angle
84.93
°
β angle
90.00
°
γ angle
90.00
°

Composition

Element Composition (atomic fraction)
Composition Info
Formula
Ba2Li(H4O3)2
Ba
2.00 · 11.8%
Li
1.00 · 5.9%
H
8.00 · 47.1%
O
6.00 · 35.3%

Energy & Stability

Energy above hull
0.1214
eV/atom
Formation energy
-1.6990
eV/atom
Corrected total energy
-90.3098
eV
Raw total energy
-86.0961
eV

Electronic Structure

Indirect band gap
0.0000
eV
Direct band gap
0.0000
eV
DOS at Fermi level
1.2667
Total magnetisation
0.0000
μB

Additional Information

Prototype ID

AB2C6D8_25_spg6

Decomposition

LiHO H4O BaH4O3 Ba(HO)2

Computed at

2024-04-07 08:57:37

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: agm006705259).

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 agm006705259
data_agm006705259
_cell_length_a     4.21154
_cell_length_b     6.07928
_cell_length_c     9.36126
_cell_angle_alpha  84.93251
_cell_angle_beta   90.00000
_cell_angle_gamma  90.00000
_cell_volume       238.74103
_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 0.50000 0.32794 0.67248 1.00000
  Ba2 Ba 0.50000 0.78665 0.08262 1.00000
  Li1 Li 0.00000 0.63392 0.35152 1.00000
  H1 H 0.69565 0.85025 0.74655 1.00000
  H2 H 0.30435 0.85025 0.74655 1.00000
  H3 H 0.31054 0.05256 0.38036 1.00000
  H4 H 0.68946 0.05256 0.38036 1.00000
  H5 H 0.00000 0.99207 0.58307 1.00000
  H6 H 0.00000 0.08086 0.21757 1.00000
  H7 H 0.00000 0.67775 0.59659 1.00000
  H8 H 0.00000 0.40897 0.11840 1.00000
  O1 O 0.50000 0.76815 0.79024 1.00000
  O2 O 0.50000 0.10871 0.43133 1.00000
  O3 O 0.00000 0.99458 0.68736 1.00000
  O4 O 0.00000 0.94826 0.28565 1.00000
  O5 O 0.00000 0.53994 0.54967 1.00000
  O6 O 0.00000 0.55223 0.15919 1.00000
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