LiBeH3
Alexandria ALEXAlex-ID: agm005259552 · Space group: P-1 (#2)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC3_84_spg2
Li2BeH4 BeH2
2023-05-14 01:20:32.352366
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259552).
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 agm005259552
data_agm005259552
_cell_length_a 6.02208
_cell_length_b 6.13892
_cell_length_c 6.78431
_cell_angle_alpha 104.02077
_cell_angle_beta 97.27135
_cell_angle_gamma 90.39378
_cell_volume 241.19708
_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 0.01038 0.75209 0.00435 1.00000
Li2 Li 0.98962 0.24791 0.99565 1.00000
Li3 Li 0.74618 0.07287 0.29733 1.00000
Li4 Li 0.25382 0.92713 0.70267 1.00000
Li5 Li 0.76096 0.56739 0.31512 1.00000
Li6 Li 0.23904 0.43261 0.68488 1.00000
Be1 Be 0.22758 0.04767 0.32510 1.00000
Be2 Be 0.77242 0.95233 0.67490 1.00000
Be3 Be 0.22482 0.61779 0.31626 1.00000
Be4 Be 0.77518 0.38221 0.68374 1.00000
Be5 Be 0.43474 0.28237 0.12792 1.00000
Be6 Be 0.56526 0.71763 0.87208 1.00000
H1 H 0.29448 0.82032 0.26869 1.00000
H2 H 0.70552 0.17968 0.73131 1.00000
H3 H 0.42510 0.50432 0.26112 1.00000
H4 H 0.57490 0.49568 0.73888 1.00000
H5 H 0.42371 0.13590 0.26530 1.00000
H6 H 0.57629 0.86410 0.73470 1.00000
H7 H 0.19982 0.63654 0.52072 1.00000
H8 H 0.80018 0.36346 0.47928 1.00000
H9 H 0.22139 0.13354 0.53640 1.00000
H10 H 0.77861 0.86646 0.46360 1.00000
H11 H 0.02500 0.53685 0.18368 1.00000
H12 H 0.97500 0.46315 0.81632 1.00000
H13 H 0.33036 0.72300 0.88815 1.00000
H14 H 0.66964 0.27700 0.11185 1.00000
H15 H 0.29270 0.22911 0.93751 1.00000
H16 H 0.70730 0.77089 0.06249 1.00000
H17 H 0.97281 0.93714 0.80523 1.00000
H18 H 0.02719 0.06286 0.19477 1.00000
