LiBe2H8S
Alexandria ALEXAlex-ID: agm007442170 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_1379_spg2
BeH4 Li2S BeS H2
2024-02-09 00:33:43
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007442170).
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 agm007442170
data_agm007442170
_cell_length_a 3.36517
_cell_length_b 4.81017
_cell_length_c 7.54175
_cell_angle_alpha 109.43523
_cell_angle_beta 88.74916
_cell_angle_gamma 110.84163
_cell_volume 106.94208
_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 0.42352 0.55367 0.52278 1.00000
Be1 Be 0.17202 0.05129 0.60105 1.00000
Be2 Be 0.62172 0.98450 0.35985 1.00000
H1 H 0.42384 0.68457 0.91452 1.00000
H2 H 0.01882 0.76444 0.63945 1.00000
H3 H 0.32404 0.37058 0.72100 1.00000
H4 H 0.90186 0.10296 0.01485 1.00000
H5 H 0.48108 0.64168 0.29651 1.00000
H6 H 0.82411 0.32752 0.39088 1.00000
H7 H 0.15677 0.01505 0.39622 1.00000
H8 H 0.65648 0.02809 0.58904 1.00000
S1 S 0.49574 0.97564 0.05385 1.00000
Get direct link