K2Np3H8
Alexandria ALEXAlex-ID: agm006380296 · 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
A2B3C8_104_spg2
NpH3 Np KH
2024-02-25 01:57:21
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006380296).
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 agm006380296
data_agm006380296
_cell_length_a 5.00452
_cell_length_b 5.84438
_cell_length_c 7.72167
_cell_angle_alpha 109.22871
_cell_angle_beta 101.09858
_cell_angle_gamma 105.62997
_cell_volume 195.29189
_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
K1 K 0.35539 0.33651 0.56059 1.00000
K2 K 0.75789 0.80142 0.43164 1.00000
Np1 Np 0.46583 0.03094 0.03134 1.00000
Np2 Np 0.05359 0.22366 0.97333 1.00000
Np3 Np 0.99957 0.66402 0.98591 1.00000
H1 H 0.86779 0.43094 0.17453 1.00000
H2 H 0.94000 0.31681 0.71057 1.00000
H3 H 0.88415 0.99832 0.15253 1.00000
H4 H 0.11457 0.84311 0.75897 1.00000
H5 H 0.69884 0.82081 0.83503 1.00000
H6 H 0.63412 0.27244 0.87719 1.00000
H7 H 0.33486 0.90955 0.26424 1.00000
H8 H 0.39339 0.35148 0.24413 1.00000
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