PmNpS3
Alexandria ALEXAlex-ID: agm003710177 · 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
Pm2S3 Np2S3
2022-05-02 01:11:39.634863
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003710177).
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 agm003710177
data_agm003710177
_cell_length_a 5.43786
_cell_length_b 8.44352
_cell_length_c 7.20332
_cell_angle_alpha 125.87971
_cell_angle_beta 112.17615
_cell_angle_gamma 90.00000
_cell_volume 237.12613
_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
Pm1 Pm 0.00000 0.50000 0.00000 1.00000
Pm2 Pm 0.50000 0.00000 0.00000 1.00000
Np1 Np 0.25000 0.19553 0.50000 1.00000
Np2 Np 0.75000 0.80447 0.50000 1.00000
S1 S 0.05495 0.21377 0.10990 1.00000
S2 S 0.44505 0.60386 0.89010 1.00000
S3 S 0.55495 0.39614 0.10990 1.00000
S4 S 0.94505 0.78623 0.89010 1.00000
S5 S 0.25000 0.85981 0.50000 1.00000
S6 S 0.75000 0.14019 0.50000 1.00000
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