MgNp(H3Pd)2
Alexandria ALEXAlex-ID: agm007458205 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_120_spg15
Mg(HPd)2 NpH3 H2
2025-05-27 03:22:04
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007458205).
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 agm007458205
data_agm007458205
_cell_length_a 6.00003
_cell_length_b 6.00003
_cell_length_c 5.86810
_cell_angle_alpha 77.51212
_cell_angle_beta 102.48788
_cell_angle_gamma 80.42769
_cell_volume 196.28206
_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 0.59163 0.59163 0.25000 1.00000
Mg2 Mg 0.40837 0.40837 0.75000 1.00000
Np1 Np 0.17519 0.17519 0.25000 1.00000
Np2 Np 0.82481 0.82481 0.75000 1.00000
H1 H 0.54501 0.90454 0.37752 1.00000
H2 H 0.90454 0.54501 0.12248 1.00000
H3 H 0.45499 0.09546 0.62248 1.00000
H4 H 0.09546 0.45499 0.87752 1.00000
H5 H 0.84891 0.17576 0.45488 1.00000
H6 H 0.17576 0.84891 0.04512 1.00000
H7 H 0.15109 0.82424 0.54512 1.00000
H8 H 0.82424 0.15109 0.95488 1.00000
H9 H 0.46833 0.32145 0.12156 1.00000
H10 H 0.32145 0.46833 0.37844 1.00000
H11 H 0.53167 0.67855 0.87844 1.00000
H12 H 0.67855 0.53167 0.62156 1.00000
Pd1 Pd 0.93971 0.31574 0.67697 1.00000
Pd2 Pd 0.31574 0.93971 0.82303 1.00000
Pd3 Pd 0.06029 0.68426 0.32303 1.00000
Pd4 Pd 0.68426 0.06029 0.17697 1.00000
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