Np2Pa2S7
Alexandria ALEXAlex-ID: agm005570035 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B2C7_82_spg44
Np2S3 PaS2
2023-06-05 03:18:11.733842
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005570035).
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 agm005570035
data_agm005570035
_cell_length_a 3.90975
_cell_length_b 8.38371
_cell_length_c 8.38371
_cell_angle_alpha 60.96699
_cell_angle_beta 76.51591
_cell_angle_gamma 76.51591
_cell_volume 231.30913
_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 1.00000 0.78081 0.21919 1.00000
Np2 Np 0.50000 0.33052 0.66948 1.00000
Pa1 Pa 0.74158 0.84629 0.67054 1.00000
Pa2 Pa 0.25842 0.32946 0.15371 1.00000
S1 S 0.81579 0.07465 0.29378 1.00000
S2 S 0.85962 0.41773 0.86302 1.00000
S3 S 0.50000 0.01098 0.98902 1.00000
S4 S 0.61221 0.49791 0.27768 1.00000
S5 S 0.38779 0.72232 0.50209 1.00000
S6 S 0.18421 0.70622 0.92535 1.00000
S7 S 0.14038 0.13698 0.58227 1.00000
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