NpH2I5
Alexandria ALEXAlex-ID: agm005940366 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C5_814_spg15
NpI4 H6I I
2023-07-10 10:52:36.748706
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005940366).
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 agm005940366
data_agm005940366
_cell_length_a 3.95038
_cell_length_b 8.68432
_cell_length_c 16.13132
_cell_angle_alpha 92.15079
_cell_angle_beta 80.50247
_cell_angle_gamma 103.14671
_cell_volume 531.51520
_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 0.76511 0.53021 0.75000 1.00000
Np2 Np 0.23489 0.46979 0.25000 1.00000
H1 H 0.71478 0.49637 0.30421 1.00000
H2 H 0.78159 0.49637 0.19579 1.00000
H3 H 0.28522 0.50363 0.69579 1.00000
H4 H 0.21841 0.50363 0.80421 1.00000
I1 I 0.93930 0.75497 0.91359 1.00000
I2 I 0.81567 0.75497 0.58641 1.00000
I3 I 0.27619 0.72314 0.37527 1.00000
I4 I 0.44695 0.72314 0.12473 1.00000
I5 I 0.58696 0.17392 0.25000 1.00000
I6 I 0.41304 0.82608 0.75000 1.00000
I7 I 0.72381 0.27686 0.62473 1.00000
I8 I 0.55305 0.27686 0.87527 1.00000
I9 I 0.06070 0.24503 0.08641 1.00000
I10 I 0.18433 0.24503 0.41359 1.00000
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