LiBH6O
Alexandria ALEXAlex-ID: agm005267663 · Space group: P2_1/c (#14)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABCD6_859_spg14
LiBO2 LiBH4 H4O
2024-10-05 05:43:46
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005267663).
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 agm005267663
data_agm005267663
_cell_length_a 6.02128
_cell_length_b 6.24115
_cell_length_c 9.29882
_cell_angle_alpha 90.00000
_cell_angle_beta 99.45454
_cell_angle_gamma 90.00000
_cell_volume 344.70035
_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
Li1 Li 0.63460 0.07461 0.13521 1.00000
Li2 Li 0.86540 0.57461 0.36479 1.00000
Li3 Li 0.36540 0.92539 0.86479 1.00000
Li4 Li 0.13460 0.42539 0.63521 1.00000
B1 B 0.02859 0.09898 0.73502 1.00000
B2 B 0.47141 0.59898 0.76498 1.00000
B3 B 0.97141 0.90102 0.26498 1.00000
B4 B 0.52859 0.40102 0.23502 1.00000
H1 H 0.90456 0.79050 0.60739 1.00000
H2 H 0.59544 0.29050 0.89261 1.00000
H3 H 0.09544 0.20950 0.39261 1.00000
H4 H 0.40456 0.70950 0.10739 1.00000
H5 H 0.73823 0.60459 0.62231 1.00000
H6 H 0.76177 0.10459 0.87769 1.00000
H7 H 0.26177 0.39541 0.37769 1.00000
H8 H 0.23823 0.89541 0.12231 1.00000
H9 H 0.02551 0.97157 0.83528 1.00000
H10 H 0.47449 0.47157 0.66472 1.00000
H11 H 0.97449 0.02843 0.16472 1.00000
H12 H 0.52551 0.52843 0.33528 1.00000
H13 H 0.89223 0.04756 0.62778 1.00000
H14 H 0.60777 0.54756 0.87222 1.00000
H15 H 0.10777 0.95244 0.37222 1.00000
H16 H 0.39223 0.45244 0.12778 1.00000
H17 H 0.21716 0.10654 0.70095 1.00000
H18 H 0.28284 0.60654 0.79905 1.00000
H19 H 0.78284 0.89346 0.29905 1.00000
H20 H 0.71716 0.39346 0.20095 1.00000
H21 H 0.97614 0.27649 0.77523 1.00000
H22 H 0.52386 0.77649 0.72477 1.00000
H23 H 0.02386 0.72351 0.22477 1.00000
H24 H 0.47614 0.22351 0.27523 1.00000
O1 O 0.87429 0.63818 0.58028 1.00000
O2 O 0.62571 0.13818 0.91972 1.00000
O3 O 0.12571 0.36182 0.41972 1.00000
O4 O 0.37429 0.86182 0.08028 1.00000
