Li2MgCuH6
Alexandria ALEXAlex-ID: agm007446740 · Space group: C2/m (#12)
Basic Information
Composition
Energy & Stability
Electronic Structure
Additional Information
ABC2D6_392_spg2
LiH MgH6 MgH2 Cu
2024-02-10 16:45:19
Citation
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007446740).
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 agm007446740
data_agm007446740
_cell_length_a 4.88488
_cell_length_b 4.81805
_cell_length_c 4.83395
_cell_angle_alpha 89.92652
_cell_angle_beta 114.76072
_cell_angle_gamma 119.60924
_cell_volume 86.71888
_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 0.52270 0.26322 0.79212 1.00000
Li2 Li 0.47730 0.73678 0.20788 1.00000
Mg1 Mg 0.00000 0.50000 0.50000 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
H1 H 0.50629 0.25341 0.39618 1.00000
H2 H 0.15782 0.83907 0.85970 1.00000
H3 H 0.49371 0.74659 0.60382 1.00000
H4 H 0.84107 0.68248 0.14184 1.00000
H5 H 0.84218 0.16093 0.14030 1.00000
H6 H 0.15893 0.31752 0.85816 1.00000
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