Li(MgH3)2
Alexandria ALEXAlex-ID: agm097447983 · Space group: Amm2 (#38)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB2C6_6272_spg6
MgH6 MgH2 LiH
2025-04-08 12:54:54
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097447983).
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 agm097447983
data_agm097447983
_cell_length_a 3.67632
_cell_length_b 3.16571
_cell_length_c 7.41069
_cell_angle_alpha 77.65022
_cell_angle_beta 89.99649
_cell_angle_gamma 89.99978
_cell_volume 84.25101
_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 0.49998 0.47721 0.29507 1.00000
Mg1 Mg 0.00004 0.13179 0.98572 1.00000
Mg2 Mg 0.99997 0.85161 0.54634 1.00000
H1 H 0.61462 0.68584 0.87855 1.00000
H2 H 0.49993 0.88340 0.48381 1.00000
H3 H 0.50002 0.06736 0.11548 1.00000
H4 H 0.38550 0.68583 0.87853 1.00000
H5 H 0.99997 0.44627 0.35796 1.00000
H6 H 0.99995 0.27068 0.70854 1.00000
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