Ba2Li(H4O3)2
Alexandria ALEXAlex-ID: agm006705259 · Space group: Pm (#6)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6D8_25_spg6
LiHO H4O BaH4O3 Ba(HO)2
2024-04-07 08:57:37
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006705259).
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
@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…
# 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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