LiMg(H4Pd)2
Alexandria ALEXAlex-ID: agm007744555 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_425_spg12
LiH3Pd MgH6 Mg(HPd)2 H2
2024-02-09 06:23:52
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007744555).
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 agm007744555
data_agm007744555
_cell_length_a 4.73139
_cell_length_b 4.73139
_cell_length_c 5.01558
_cell_angle_alpha 84.69387
_cell_angle_beta 84.69387
_cell_angle_gamma 68.00215
_cell_volume 103.45511
_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 0.05561 0.94439 0.00000 1.00000
Mg1 Mg 0.70787 0.29213 0.50000 1.00000
H1 H 0.13840 0.15674 0.36376 1.00000
H2 H 0.62001 0.00063 0.15727 1.00000
H3 H 0.84326 0.86160 0.63624 1.00000
H4 H 0.93415 0.63689 0.16830 1.00000
H5 H 0.99937 0.37999 0.84273 1.00000
H6 H 0.43918 0.56766 0.22629 1.00000
H7 H 0.43234 0.56082 0.77371 1.00000
H8 H 0.36311 0.06585 0.83170 1.00000
Pd1 Pd 0.28975 0.33117 0.09208 1.00000
Pd2 Pd 0.66883 0.71025 0.90792 1.00000
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