Nd4YS7
Alexandria ALEXAlex-ID: agm064072525 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C7_25_spg8
Nd6YS8 Nd4(YS2)11 Nd2S3
2024-11-13 19:44:51.473889
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm064072525).
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 agm064072525
data_agm064072525
_cell_length_a 6.89412
_cell_length_b 6.89412
_cell_length_c 11.92355
_cell_angle_alpha 76.05116
_cell_angle_beta 76.05116
_cell_angle_gamma 33.23875
_cell_volume 300.64204
_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 0.88813 0.88813 0.91863 1.00000
Nd2 Nd 0.11187 0.11187 0.08137 1.00000
Nd3 Nd 0.69909 0.69909 0.68732 1.00000
Nd4 Nd 0.30091 0.30091 0.31268 1.00000
Y1 Y 0.00000 0.00000 0.50000 1.00000
S1 S 0.74277 0.74277 0.14934 1.00000
S2 S 0.25723 0.25723 0.85066 1.00000
S3 S 0.34574 0.34574 0.54900 1.00000
S4 S 0.65426 0.65426 0.45100 1.00000
S5 S 0.04036 0.04036 0.70986 1.00000
S6 S 0.95964 0.95964 0.29014 1.00000
S7 S 0.50000 0.50000 0.00000 1.00000
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