LiNd5S6
Alexandria ALEXAlex-ID: agm006124191 · 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
AB5C6_8_spg12
LiNd3S4 NdS
2023-08-31 05:32:02.372835
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006124191).
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 agm006124191
data_agm006124191
_cell_length_a 6.99926
_cell_length_b 6.98812
_cell_length_c 6.99057
_cell_angle_alpha 60.01153
_cell_angle_beta 80.39330
_cell_angle_gamma 70.49528
_cell_volume 279.15141
_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 0.75589 0.08077 0.32386 1.00000
S2 S 0.24411 0.59537 0.32386 1.00000
S3 S 0.24169 0.24088 1.00000 1.00000
S4 S 0.75831 0.75912 0.00000 1.00000
S5 S 0.75589 0.40463 0.67614 1.00000
S6 S 0.24411 0.91923 0.67614 1.00000
Nd1 Nd 0.50000 0.16609 0.66781 1.00000
Nd2 Nd 0.00000 0.33449 0.33103 1.00000
Nd3 Nd 0.50000 0.50000 0.00000 1.00000
Nd4 Nd 1.00000 0.66551 0.66897 1.00000
Nd5 Nd 0.50000 0.83391 0.33219 1.00000
Li1 Li 0.00000 0.00000 0.00000 1.00000
获取直接链接