LiMg(BH4)2
Alexandria ALEXAlex-ID: agm098415604 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D8_2541_spg1
Li(BH)6 Mg(BH4)2 LiBH4 MgH2
2025-04-29 23:38:14
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm098415604).
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 agm098415604
data_agm098415604
_cell_length_a 6.12640
_cell_length_b 6.45721
_cell_length_c 4.45319
_cell_angle_alpha 75.09687
_cell_angle_beta 46.31799
_cell_angle_gamma 66.88361
_cell_volume 117.14528
_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 0.03371 0.28359 0.25227 1.00000
Mg1 Mg 0.58705 0.79282 0.66319 1.00000
B1 B 0.31375 0.84665 0.40986 1.00000
B2 B 0.54708 0.20051 0.58066 1.00000
H1 H 0.25922 0.73435 0.71325 1.00000
H2 H 0.91751 0.55018 0.44197 1.00000
H3 H 0.59058 0.84999 0.14971 1.00000
H4 H 0.79465 0.12475 0.23710 1.00000
H5 H 0.13101 0.03610 0.53053 1.00000
H6 H 0.26028 0.74302 0.28086 1.00000
H7 H 0.55401 0.25355 0.81519 1.00000
H8 H 0.31094 0.28471 0.62562 1.00000
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