NdSCl
Alexandria ALEXAlex-ID: agm005653151 · 空间群: Fdd2 (#43)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_91_spg70
NdSCl
2023-06-18 11:55:13.886680
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005653151).
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 agm005653151
data_agm005653151
_cell_length_a 7.08310
_cell_length_b 7.08310
_cell_length_c 8.07317
_cell_angle_alpha 109.52935
_cell_angle_beta 109.52936
_cell_angle_gamma 103.76659
_cell_volume 330.71295
_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
Nd1 Nd 0.06708 0.45470 0.95841 1.00000
Nd2 Nd 0.70470 0.81708 0.45841 1.00000
Nd3 Nd 0.49629 0.10867 0.04159 1.00000
Nd4 Nd 0.35867 0.24629 0.54159 1.00000
S1 S 0.35938 0.40427 0.25758 1.00000
S2 S 0.65427 0.10938 0.75758 1.00000
S3 S 0.35180 0.89668 0.24242 1.00000
S4 S 0.14668 0.10180 0.74242 1.00000
Cl1 Cl 0.85303 0.52476 0.22493 1.00000
Cl2 Cl 0.87810 0.04983 0.27507 1.00000
Cl3 Cl 0.77476 0.60303 0.72493 1.00000
Cl4 Cl 0.29983 0.62810 0.77507 1.00000
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