LiBH3
Alexandria ALEXAlex-ID: agm095065844 · Space group: C2 (#5)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_1793_spg1
LiBH4 Li(BH)6 LiH
2025-05-26 21:04:01
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm095065844).
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
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# CIF generated by HEAS from Alexandria entry agm095065844
data_agm095065844
_cell_length_a 4.09785
_cell_length_b 4.57326
_cell_length_c 5.71842
_cell_angle_alpha 128.76670
_cell_angle_beta 73.26484
_cell_angle_gamma 100.29602
_cell_volume 80.01855
_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 0.00037 0.54619 0.69902 1.00000
Li2 Li 0.49939 0.43320 0.14263 1.00000
B1 B 0.57436 0.81404 0.67153 1.00000
B2 B 0.42578 0.81424 0.99476 1.00000
H1 H 0.34071 0.81482 0.57496 1.00000
H2 H 0.65921 0.81396 0.09181 1.00000
H3 H 0.76416 0.54733 0.44868 1.00000
H4 H 0.23592 0.54835 0.95087 1.00000
H5 H 0.74510 0.09413 0.72316 1.00000
H6 H 0.25502 0.09515 0.22399 1.00000
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