Rb(Np2S3)2
Alexandria ALEXAlex-ID: agm003661932 · 空间群: I-42m (#121)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C6_23_spg121
NpS RbNpS2 Np2S3
2022-04-08 13:53:52.254409
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003661932).
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 agm003661932
data_agm003661932
_cell_length_a 7.26174
_cell_length_b 7.26174
_cell_length_c 7.26174
_cell_angle_alpha 95.08838
_cell_angle_beta 117.10701
_cell_angle_gamma 117.10701
_cell_volume 281.41296
_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
Rb1 Rb 0.00000 0.00000 0.00000 1.00000
Np1 Np 0.00000 0.22068 0.58633 1.00000
Np2 Np 0.63436 0.41367 0.41367 1.00000
Np3 Np 0.00000 0.58633 0.22068 1.00000
Np4 Np 0.36564 0.77932 0.77932 1.00000
S1 S 0.00000 0.85070 0.53869 1.00000
S2 S 0.00000 0.53869 0.85070 1.00000
S3 S 0.68799 0.14930 0.14930 1.00000
S4 S 0.50000 0.00000 0.50000 1.00000
S5 S 0.31201 0.46131 0.46131 1.00000
S6 S 0.50000 0.50000 0.00000 1.00000
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