Li(BH)4
Alexandria ALEXAlex-ID: agm005230719 · Space group: I-42m (#121)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB4C4_250_spg121
LiB3 Li(BH)6 LiH
2023-05-07 13:49:20.743209
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005230719).
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 agm005230719
data_agm005230719
_cell_length_a 6.57359
_cell_length_b 6.57359
_cell_length_c 6.57359
_cell_angle_alpha 130.34704
_cell_angle_beta 130.34704
_cell_angle_gamma 72.85257
_cell_volume 161.17278
_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 0.25000 0.75000 0.50000 1.00000
Li2 Li 0.75000 0.25000 0.50000 1.00000
B1 B 0.22753 0.02124 0.00000 1.00000
B2 B 0.02124 0.22753 0.00000 1.00000
B3 B 0.97876 0.97876 0.20629 1.00000
B4 B 0.77247 0.77247 0.79371 1.00000
B5 B 0.80711 0.13152 0.00000 1.00000
B6 B 0.13152 0.80711 0.00000 1.00000
B7 B 0.86848 0.86848 0.67559 1.00000
B8 B 0.19289 0.19289 0.32441 1.00000
H1 H 0.41529 0.00755 0.00000 1.00000
H2 H 0.00755 0.41529 0.00000 1.00000
H3 H 0.99245 0.99245 0.40775 1.00000
H4 H 0.58471 0.58471 0.59225 1.00000
H5 H 0.63056 0.25365 0.00000 1.00000
H6 H 0.25365 0.63056 0.00000 1.00000
H7 H 0.74635 0.74635 0.37691 1.00000
H8 H 0.36944 0.36944 0.62309 1.00000
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