NpAl5H7
Alexandria ALEXAlex-ID: agm007346448 · 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
AB5C7_214_spg1
AlH3 Al NpH3
2024-03-16 01:25:25.341112
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007346448).
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 agm007346448
data_agm007346448
_cell_length_a 5.54205
_cell_length_b 5.63747
_cell_length_c 5.55666
_cell_angle_alpha 117.70143
_cell_angle_beta 92.90903
_cell_angle_gamma 117.19647
_cell_volume 128.85281
_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
Np1 Np 0.03750 0.07460 0.20086 1.00000
Al1 Al 0.43417 0.86050 0.82434 1.00000
Al2 Al 0.86251 0.60658 0.51955 1.00000
Al3 Al 0.94689 0.36078 0.83448 1.00000
Al4 Al 0.49044 0.90654 0.35015 1.00000
Al5 Al 0.44051 0.36108 0.83928 1.00000
H1 H 0.77987 0.74943 0.32434 1.00000
H2 H 0.48087 0.30379 0.46979 1.00000
H3 H 0.41125 0.22042 0.07314 1.00000
H4 H 0.13002 0.74369 0.18524 1.00000
H5 H 0.78314 0.89074 0.78255 1.00000
H6 H 0.85325 0.32523 0.17379 1.00000
H7 H 0.34958 0.59661 0.42247 1.00000
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