MgCuH3Pd
Alexandria ALEXAlex-ID: agm006979705 · 空间群: P2_1 (#4)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD3_55_spg15
Mg(HPd)2 MgH6 MgPd Cu
2024-01-27 13:07:44.667065
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006979705).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm006979705
data_agm006979705
_cell_length_a 5.10194
_cell_length_b 5.16147
_cell_length_c 5.05314
_cell_angle_alpha 60.93006
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 116.30420
_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
Mg1 Mg 0.82322 0.79758 0.71582 1.00000
Mg2 Mg 0.32322 0.20242 0.28418 1.00000
Cu1 Cu 0.82827 0.52200 0.33636 1.00000
Cu2 Cu 0.32827 0.47800 0.66364 1.00000
H1 H 0.13654 0.18436 0.93053 1.00000
H2 H 0.63654 0.81564 0.06947 1.00000
H3 H 0.67441 0.46321 0.66242 1.00000
H4 H 0.17441 0.53679 0.33758 1.00000
H5 H 0.24884 0.80347 0.65358 1.00000
H6 H 0.74884 0.19653 0.34642 1.00000
Pd1 Pd 0.78871 0.15532 0.02382 1.00000
Pd2 Pd 0.28871 0.84468 0.97618 1.00000
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