La4NdS4
Alexandria ALEXAlex-ID: agm006044563 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C4_11_spg87
Nd LaS
2023-08-11 00:58:23.753277
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006044563).
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 agm006044563
data_agm006044563
_cell_length_a 5.86173
_cell_length_b 7.13105
_cell_length_c 7.12911
_cell_angle_alpha 80.22933
_cell_angle_beta 65.72525
_cell_angle_gamma 65.73231
_cell_volume 247.64671
_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
La1 La 0.60193 0.59572 0.20043 1.00000
La2 La 0.39807 0.40428 0.79957 1.00000
La3 La 0.19740 0.20052 0.40468 1.00000
La4 La 0.80260 0.79948 0.59532 1.00000
Nd1 Nd 0.00000 0.00000 0.00000 1.00000
S1 S 0.90111 0.39759 0.80018 1.00000
S2 S 0.09889 0.60241 0.19982 1.00000
S3 S 0.29875 0.79985 0.60264 1.00000
S4 S 0.70125 0.20015 0.39736 1.00000
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