K2NpPaS6
Alexandria ALEXAlex-ID: agm004939331 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6_1462_spg128
NpS3 KPaS3 K2NpS3
2022-08-03 02:14:36.937134
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004939331).
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
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# CIF generated by HEAS from Alexandria entry agm004939331
data_agm004939331
_cell_length_a 7.31805
_cell_length_b 7.33842
_cell_length_c 10.38088
_cell_angle_alpha 89.99995
_cell_angle_beta 89.98316
_cell_angle_gamma 89.99968
_cell_volume 557.48409
_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 0.00360 0.97972 0.24989 1.00000
K2 K 0.50362 0.52031 0.75017 1.00000
K3 K 0.99640 0.02028 0.75011 1.00000
K4 K 0.49638 0.47969 0.24983 1.00000
Np1 Np 0.50000 0.00000 0.00000 1.00000
Np2 Np 0.00000 0.50000 0.50000 1.00000
Pa1 Pa 0.50000 0.00000 0.50000 1.00000
Pa2 Pa 0.00000 0.50000 0.00000 1.00000
S1 S 0.27805 0.72485 0.02256 1.00000
S2 S 0.77819 0.77529 0.52259 1.00000
S3 S 0.72195 0.27515 0.97744 1.00000
S4 S 0.22181 0.22471 0.47741 1.00000
S5 S 0.27520 0.72193 0.47741 1.00000
S6 S 0.77510 0.77797 0.97745 1.00000
S7 S 0.72480 0.27807 0.52259 1.00000
S8 S 0.22490 0.22203 0.02255 1.00000
S9 S 0.95604 0.50512 0.25139 1.00000
S10 S 0.45607 0.99490 0.75142 1.00000
S11 S 0.04396 0.49488 0.74861 1.00000
S12 S 0.54393 0.00510 0.24858 1.00000
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