Li5MgH8
Alexandria ALEXAlex-ID: agm094883953 · Space group: P1 (#1)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
AB5C8_797_spg1
MgH6 MgH2 LiH
2025-05-27 07:57:50
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm094883953).
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 agm094883953
data_agm094883953
_cell_length_a 5.79676
_cell_length_b 9.43665
_cell_length_c 5.41486
_cell_angle_alpha 88.99100
_cell_angle_beta 64.84657
_cell_angle_gamma 76.69498
_cell_volume 259.83482
_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 0.12764 0.23506 0.76243 1.00000
Li2 Li 0.89651 0.85664 0.22778 1.00000
Li3 Li 0.64612 0.36618 0.82431 1.00000
Li4 Li 0.29224 0.61724 0.15448 1.00000
Li5 Li 0.26460 0.47479 0.57525 1.00000
Li6 Li 0.80325 0.52745 0.39044 1.00000
Li7 Li 0.87409 0.99698 0.71495 1.00000
Li8 Li 0.35691 0.95280 0.22323 1.00000
Li9 Li 0.78162 0.69005 0.84617 1.00000
Li10 Li 0.17095 0.29207 0.27180 1.00000
Mg1 Mg 0.66552 0.20927 0.27997 1.00000
Mg2 Mg 0.33449 0.73666 0.69345 1.00000
H1 H 0.92741 0.33124 0.15142 1.00000
H2 H 0.08928 0.61936 0.88085 1.00000
H3 H 0.46257 0.31376 0.64513 1.00000
H4 H 0.48855 0.61781 0.35822 1.00000
H5 H 0.85487 0.04050 0.38246 1.00000
H6 H 0.22746 0.91078 0.57829 1.00000
H7 H 0.81527 0.17076 0.88608 1.00000
H8 H 0.26015 0.81757 0.04878 1.00000
H9 H 0.72211 0.88022 0.99996 1.00000
H10 H 0.38681 0.09447 0.87637 1.00000
H11 H 0.32984 0.03803 0.83617 1.00000
H12 H 0.34978 0.13946 0.36050 1.00000
H13 H 0.91067 0.69793 0.44946 1.00000
H14 H 0.98480 0.39432 0.60125 1.00000
H15 H 0.56656 0.58169 0.79167 1.00000
H16 H 0.40993 0.39693 0.18913 1.00000
