DyNp(AlH4)2
Alexandria ALEXAlex-ID: agm007496769 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_413_spg12
DyH3 NpH3 Al AlH3
2025-05-27 21:27:26
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007496769).
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 agm007496769
data_agm007496769
_cell_length_a 4.38693
_cell_length_b 5.48200
_cell_length_c 5.63403
_cell_angle_alpha 75.02852
_cell_angle_beta 67.09289
_cell_angle_gamma 66.41627
_cell_volume 113.53582
_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
Dy1 Dy 0.00000 0.00000 0.00000 1.00000
Np1 Np 0.50000 0.50000 0.50000 1.00000
Al1 Al 0.75109 0.88326 0.61458 1.00000
Al2 Al 0.24891 0.11674 0.38542 1.00000
H1 H 0.98765 0.66477 0.35963 1.00000
H2 H 0.51307 0.14338 0.83067 1.00000
H3 H 0.01235 0.33523 0.64037 1.00000
H4 H 0.01435 0.67626 0.81775 1.00000
H5 H 0.98565 0.32374 0.18225 1.00000
H6 H 0.49164 0.67636 0.81775 1.00000
H7 H 0.50836 0.32364 0.18225 1.00000
H8 H 0.48693 0.85662 0.16933 1.00000
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