KNa2NpI8
Alexandria ALEXAlex-ID: agm004914902 · 空间群: P2/m (#10)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_380_spg10
Na2NpI6 K2NpI6 NaI I
2023-01-01 22:22:59.210158
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004914902).
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 agm004914902
data_agm004914902
_cell_length_a 7.86838
_cell_length_b 6.78433
_cell_length_c 10.28436
_cell_angle_alpha 89.79229
_cell_angle_beta 89.99285
_cell_angle_gamma 91.53782
_cell_volume 548.79513
_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 0.00000 0.00000 0.50000 1.00000
Na1 Na 0.50003 0.49848 0.77227 1.00000
Na2 Na 0.49997 0.50152 0.22773 1.00000
Np1 Np 0.00000 0.00000 0.00000 1.00000
I1 I 0.14533 0.75180 0.21325 1.00000
I2 I 0.67180 0.75821 0.99891 1.00000
I3 I 0.85228 0.24597 0.21213 1.00000
I4 I 0.85467 0.24820 0.78675 1.00000
I5 I 0.32820 0.24179 0.00109 1.00000
I6 I 0.14772 0.75403 0.78787 1.00000
I7 I 0.52475 0.75357 0.49995 1.00000
I8 I 0.47525 0.24643 0.50005 1.00000
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