NdS5
Alexandria ALEXAlex-ID: agm002312972 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5_88_spg63
NdS2 NdS18
2019-01-14 01:30:11
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002312972).
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 agm002312972
data_agm002312972
_cell_length_a 4.17184
_cell_length_b 7.58662
_cell_length_c 11.00491
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 107.91090
_cell_volume 331.42668
_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
S1 S 0.78248 0.39250 0.75000 1.00000
S2 S 0.21752 0.60750 0.25000 1.00000
S3 S 0.03868 0.90941 0.84568 1.00000
S4 S 0.96132 0.09059 0.15432 1.00000
S5 S 0.96132 0.09059 0.34568 1.00000
S6 S 0.03868 0.90941 0.65432 1.00000
S7 S 0.03086 0.40694 0.56604 1.00000
S8 S 0.96914 0.59306 0.43396 1.00000
S9 S 0.96914 0.59306 0.06604 1.00000
S10 S 0.03086 0.40694 0.93396 1.00000
Nd1 Nd 0.41374 0.69179 0.75000 1.00000
Nd2 Nd 0.58626 0.30821 0.25000 1.00000
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