LiMg2H9
Alexandria ALEXAlex-ID: agm101786830 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C9_757_spg1
MgH6 MgH2 LiH
2025-05-23 15:00:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm101786830).
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}
}
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# CIF generated by HEAS from Alexandria entry agm101786830
data_agm101786830
_cell_length_a 3.27254
_cell_length_b 7.18712
_cell_length_c 5.86969
_cell_angle_alpha 120.67292
_cell_angle_beta 90.04701
_cell_angle_gamma 90.02709
_cell_volume 118.74103
_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 0.62398 0.82958 0.77487 1.00000
Mg1 Mg 0.12302 0.22495 0.84489 1.00000
Mg2 Mg 0.12137 0.82263 0.26853 1.00000
H1 H 0.62335 0.13205 0.90452 1.00000
H2 H 0.11738 0.52070 0.04309 1.00000
H3 H 0.12388 0.81166 0.59787 1.00000
H4 H 0.64463 0.53039 0.74765 1.00000
H5 H 0.62157 0.84049 0.10843 1.00000
H6 H 0.13023 0.29092 0.31696 1.00000
H7 H 0.12979 0.39007 0.30182 1.00000
H8 H 0.12443 0.12431 0.49133 1.00000
H9 H 0.61639 0.48225 0.60003 1.00000
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