Nd21Fe8Pb7C12
Alexandria ALEXAlex-ID: agm019288488 · 空间群: Fm-3m (#225)
基础信息
组成
能量与稳定性
电子结构
其他信息
A7B8C12D21_0_spg225
Nd21Fe8Pb7C12
2024-10-03 07:42:50.646200
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm019288488).
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 agm019288488
data_agm019288488
_cell_length_a 11.48031
_cell_length_b 11.48031
_cell_length_c 11.48031
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 1069.90587
_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 0.13608 0.13608 0.13608 1.00000
Nd2 Nd 0.86392 0.86392 0.40825 1.00000
Nd3 Nd 0.13608 0.13608 0.59175 1.00000
Nd4 Nd 0.15964 0.84036 0.50000 1.00000
Nd5 Nd 0.50000 0.84036 0.15964 1.00000
Nd6 Nd 0.50000 0.50000 0.15964 1.00000
Nd7 Nd 0.84036 0.50000 0.50000 1.00000
Nd8 Nd 0.86392 0.40825 0.86392 1.00000
Nd9 Nd 0.59175 0.13608 0.13608 1.00000
Nd10 Nd 0.50000 0.84036 0.50000 1.00000
Nd11 Nd 0.15964 0.50000 0.50000 1.00000
Nd12 Nd 0.50000 0.15964 0.50000 1.00000
Nd13 Nd 0.15964 0.50000 0.84036 1.00000
Nd14 Nd 0.13608 0.59175 0.13608 1.00000
Nd15 Nd 0.84036 0.50000 0.15964 1.00000
Nd16 Nd 0.50000 0.50000 0.84036 1.00000
Nd17 Nd 0.00000 0.00000 0.00000 1.00000
Nd18 Nd 0.84036 0.15964 0.50000 1.00000
Nd19 Nd 0.86392 0.86392 0.86392 1.00000
Nd20 Nd 0.50000 0.15964 0.84036 1.00000
Nd21 Nd 0.40825 0.86392 0.86392 1.00000
Fe1 Fe 0.69508 0.69508 0.69508 1.00000
Fe2 Fe 0.30492 0.30492 0.30492 1.00000
Fe3 Fe 0.30492 0.30492 0.08524 1.00000
Fe4 Fe 0.30492 0.08524 0.30492 1.00000
Fe5 Fe 0.91476 0.69508 0.69508 1.00000
Fe6 Fe 0.69508 0.91476 0.69508 1.00000
Fe7 Fe 0.69508 0.69508 0.91476 1.00000
Fe8 Fe 0.08524 0.30492 0.30492 1.00000
Pb1 Pb 0.78990 0.21010 0.21010 1.00000
Pb2 Pb 0.21010 0.21010 0.78990 1.00000
Pb3 Pb 0.21010 0.78990 0.78990 1.00000
Pb4 Pb 0.78990 0.78990 0.21010 1.00000
Pb5 Pb 0.50000 0.50000 0.50000 1.00000
Pb6 Pb 0.21010 0.78990 0.21010 1.00000
Pb7 Pb 0.78990 0.21010 0.78990 1.00000
C1 C 0.10869 0.10869 0.39131 1.00000
C2 C 0.60869 0.60869 0.89131 1.00000
C3 C 0.10869 0.39131 0.39131 1.00000
C4 C 0.89131 0.60869 0.89131 1.00000
C5 C 0.10869 0.39131 0.10869 1.00000
C6 C 0.89131 0.60869 0.60869 1.00000
C7 C 0.60869 0.89131 0.89131 1.00000
C8 C 0.39131 0.10869 0.39131 1.00000
C9 C 0.39131 0.10869 0.10869 1.00000
C10 C 0.39131 0.39131 0.10869 1.00000
C11 C 0.60869 0.89131 0.60869 1.00000
C12 C 0.89131 0.89131 0.60869 1.00000
