Li2B2H5
Alexandria ALEXAlex-ID: agm007309944 · Space group: Ima2 (#46)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
A2B2C5_1566_spg46
LiBH4 Li(BH)6 LiH
2024-02-09 04:07:45
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007309944).
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 agm007309944
data_agm007309944
_cell_length_a 8.15044
_cell_length_b 8.15044
_cell_length_c 8.15044
_cell_angle_alpha 157.12163
_cell_angle_beta 124.22328
_cell_angle_gamma 61.06928
_cell_volume 173.04759
_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 0.21525 0.64550 0.59507 1.00000
Li2 Li 0.78475 0.37982 0.43024 1.00000
Li3 Li 0.55043 0.14550 0.43024 1.00000
Li4 Li 0.44957 0.87982 0.59507 1.00000
B1 B 0.00000 0.15798 0.15798 1.00000
B2 B 0.50000 0.65798 0.15798 1.00000
B3 B 0.45628 0.25413 0.21042 1.00000
B4 B 0.54372 0.75413 0.79785 1.00000
H1 H 0.35421 0.81761 0.27379 1.00000
H2 H 0.64579 0.91958 0.46340 1.00000
H3 H 0.04382 0.31761 0.46340 1.00000
H4 H 0.95618 0.41958 0.27379 1.00000
H5 H 0.15045 0.00065 0.05873 1.00000
H6 H 0.84955 0.90829 0.85020 1.00000
H7 H 0.44192 0.50065 0.85020 1.00000
H8 H 0.55808 0.40829 0.05873 1.00000
H9 H 0.28998 0.25244 0.04242 1.00000
H10 H 0.71002 0.75244 0.96246 1.00000
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