Np3H9I2
Alexandria ALEXAlex-ID: agm006201029 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C9_876_spg44
H9I NpHI2 NpH3
2024-02-07 01:11:34
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006201029).
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 agm006201029
data_agm006201029
_cell_length_a 3.65509
_cell_length_b 12.22059
_cell_length_c 9.05506
_cell_angle_alpha 153.33851
_cell_angle_beta 101.63651
_cell_angle_gamma 81.40993
_cell_volume 177.32121
_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
I1 I 0.07530 0.64258 0.86475 1.00000
I2 I 0.85310 0.42280 0.20129 1.00000
Np1 Np 0.26676 0.74153 0.34619 1.00000
Np2 Np 0.96424 0.04344 0.04339 1.00000
Np3 Np 0.66162 0.13582 0.53073 1.00000
H1 H 0.72419 0.87944 0.39916 1.00000
H2 H 0.46496 0.24192 0.24307 1.00000
H3 H 0.53097 0.01181 0.14534 1.00000
H4 H 0.39702 0.88133 0.74684 1.00000
H5 H 0.83437 0.89628 0.63607 1.00000
H6 H 0.09428 0.15502 0.41503 1.00000
H7 H 0.21999 0.05021 0.56165 1.00000
H8 H 0.20440 0.35944 0.83931 1.00000
H9 H 0.70880 0.53837 0.02720 1.00000
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