Nd4Zn11
Alexandria ALEXAlex-ID: agm005241633 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
A4B11_118_spg141
NdZn3 NdZn2
2023-05-15 09:52:53.154936
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005241633).
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 agm005241633
data_agm005241633
_cell_length_a 11.53798
_cell_length_b 11.53798
_cell_length_c 11.53798
_cell_angle_alpha 92.93097
_cell_angle_beta 92.93097
_cell_angle_gamma 153.86187
_cell_volume 659.13407
_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 0.61065 0.96777 0.35712 1.00000
Nd2 Nd 0.61065 0.25354 0.64288 1.00000
Nd3 Nd 0.21777 0.36065 0.85712 1.00000
Nd4 Nd 0.63935 0.49646 0.85712 1.00000
Nd5 Nd 0.63935 0.78223 0.14288 1.00000
Nd6 Nd 0.50354 0.36065 0.14288 1.00000
Nd7 Nd 0.03223 0.38935 0.64288 1.00000
Nd8 Nd 0.74646 0.38935 0.35712 1.00000
Zn1 Zn 0.25000 0.75000 0.50000 1.00000
Zn2 Zn 0.00000 0.00000 0.00000 1.00000
Zn3 Zn 0.12500 0.87500 0.75000 1.00000
Zn4 Zn 0.12500 0.37500 0.25000 1.00000
Zn5 Zn 0.12500 0.87500 0.25000 1.00000
Zn6 Zn 0.62500 0.87500 0.75000 1.00000
Zn7 Zn 0.38607 0.48645 0.61241 1.00000
Zn8 Zn 0.87404 0.77366 0.38759 1.00000
Zn9 Zn 0.73645 0.62404 0.60038 1.00000
Zn10 Zn 0.86393 0.97634 0.60038 1.00000
Zn11 Zn 0.86393 0.26355 0.88759 1.00000
Zn12 Zn 0.02366 0.13607 0.39962 1.00000
Zn13 Zn 0.37596 0.26355 0.39962 1.00000
Zn14 Zn 0.37596 0.97634 0.11241 1.00000
Zn15 Zn 0.51355 0.61393 0.38759 1.00000
Zn16 Zn 0.51355 0.12596 0.89962 1.00000
Zn17 Zn 0.22634 0.12596 0.61241 1.00000
Zn18 Zn 0.22634 0.61393 0.10038 1.00000
Zn19 Zn 0.38607 0.77366 0.89962 1.00000
Zn20 Zn 0.87404 0.48645 0.10038 1.00000
Zn21 Zn 0.02366 0.62404 0.88759 1.00000
Zn22 Zn 0.73645 0.13607 0.11241 1.00000
