NpPaS3
Alexandria ALEXAlex-ID: agm003710189 · 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
ABC3_3900_spg15
Pa2S3 Np2S3
2022-04-18 04:05:32.383448
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003710189).
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 agm003710189
data_agm003710189
_cell_length_a 6.70392
_cell_length_b 8.72653
_cell_length_c 8.72653
_cell_angle_alpha 79.33879
_cell_angle_beta 83.51800
_cell_angle_gamma 83.51800
_cell_volume 496.28133
_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 0.25000 0.72625 0.27375 1.00000
Np2 Np 0.25000 0.08606 0.91394 1.00000
Np3 Np 0.75000 0.27375 0.72625 1.00000
Np4 Np 0.75000 0.91394 0.08606 1.00000
Pa1 Pa 0.84155 0.32558 0.16656 1.00000
Pa2 Pa 0.34155 0.16656 0.32558 1.00000
Pa3 Pa 0.65845 0.83344 0.67442 1.00000
Pa4 Pa 0.15845 0.67442 0.83344 1.00000
S1 S 0.55119 0.20793 0.02949 1.00000
S2 S 0.05119 0.02949 0.20793 1.00000
S3 S 0.94881 0.97051 0.79207 1.00000
S4 S 0.44881 0.79207 0.97051 1.00000
S5 S 0.99111 0.30290 0.44496 1.00000
S6 S 0.49111 0.44496 0.30290 1.00000
S7 S 0.50889 0.55504 0.69710 1.00000
S8 S 0.00889 0.69710 0.55504 1.00000
S9 S 0.96210 0.62375 0.12742 1.00000
S10 S 0.46210 0.12742 0.62375 1.00000
S11 S 0.53790 0.87258 0.37625 1.00000
S12 S 0.03790 0.37625 0.87258 1.00000
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