SmNpS3
Alexandria ALEXAlex-ID: agm003710131 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_5876_spg74
Sm2S3 Np2S3
2022-04-18 01:09:47.928575
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003710131).
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 agm003710131
data_agm003710131
_cell_length_a 5.42986
_cell_length_b 8.43630
_cell_length_c 7.17636
_cell_angle_alpha 125.99995
_cell_angle_beta 112.22941
_cell_angle_gamma 90.00000
_cell_volume 235.08194
_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
Sm1 Sm 0.00000 0.50000 0.00000 1.00000
Sm2 Sm 0.50000 0.00000 0.00000 1.00000
Np1 Np 0.25000 0.19566 0.50000 1.00000
Np2 Np 0.75000 0.80434 0.50000 1.00000
S1 S 0.05314 0.21261 0.10629 1.00000
S2 S 0.44686 0.60632 0.89371 1.00000
S3 S 0.55314 0.39368 0.10629 1.00000
S4 S 0.94686 0.78739 0.89371 1.00000
S5 S 0.25000 0.85923 0.50000 1.00000
S6 S 0.75000 0.14077 0.50000 1.00000
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