Np3I7
Alexandria ALEXAlex-ID: agm007808937 · 空间群: P6_3mc (#186)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B7_71_spg36
NpI NpI3
2024-03-06 05:33:28.259727
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm007808937).
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}
}
晶体结构 3D 渲染
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm007808937
data_agm007808937
_cell_length_a 10.84741
_cell_length_b 10.84741
_cell_length_c 7.27017
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 740.84525
_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 0.80531 0.19469 0.85139 1.00000
Np2 Np 0.38938 0.19469 0.85139 1.00000
Np3 Np 0.80531 0.61062 0.85139 1.00000
Np4 Np 0.19469 0.80531 0.35139 1.00000
Np5 Np 0.61062 0.80531 0.35139 1.00000
Np6 Np 0.19469 0.38938 0.35139 1.00000
I1 I 0.33333 0.66667 0.11244 1.00000
I2 I 0.66667 0.33333 0.61244 1.00000
I3 I 0.12397 0.87603 0.95090 1.00000
I4 I 0.75205 0.87603 0.95090 1.00000
I5 I 0.12397 0.24795 0.95090 1.00000
I6 I 0.87603 0.12397 0.45090 1.00000
I7 I 0.24795 0.12397 0.45090 1.00000
I8 I 0.87603 0.75205 0.45090 1.00000
I9 I 0.54232 0.45768 0.12957 1.00000
I10 I 0.91535 0.45768 0.12957 1.00000
I11 I 0.54232 0.08465 0.12957 1.00000
I12 I 0.45768 0.54232 0.62957 1.00000
I13 I 0.08465 0.54232 0.62957 1.00000
I14 I 0.45768 0.91535 0.62957 1.00000
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