Nd6GaFe13
Alexandria ALEXAlex-ID: agm003246331 · 空间群: I4/mcm (#140)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C13_1_spg140
Nd5Ga3 Nd Fe
2022-01-01 18:43:17.441917
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003246331).
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 agm003246331
data_agm003246331
_cell_length_a 8.02352
_cell_length_b 8.02352
_cell_length_c 12.87067
_cell_angle_alpha 108.16159
_cell_angle_beta 108.16159
_cell_angle_gamma 90.00000
_cell_volume 743.72959
_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 0.39272 0.39272 0.78543 1.00000
Nd2 Nd 0.89272 0.89272 0.78543 1.00000
Nd3 Nd 0.60728 0.60728 0.21457 1.00000
Nd4 Nd 0.10728 0.10728 0.21457 1.00000
Nd5 Nd 0.97800 0.47800 0.62517 1.00000
Nd6 Nd 0.64717 0.14717 0.62517 1.00000
Nd7 Nd 0.14717 0.97800 0.62517 1.00000
Nd8 Nd 0.47800 0.64717 0.62517 1.00000
Nd9 Nd 0.02200 0.52200 0.37483 1.00000
Nd10 Nd 0.35283 0.85283 0.37483 1.00000
Nd11 Nd 0.85283 0.02200 0.37483 1.00000
Nd12 Nd 0.52200 0.35283 0.37483 1.00000
Ga1 Ga 0.25000 0.25000 0.50000 1.00000
Ga2 Ga 0.75000 0.75000 0.50000 1.00000
Fe1 Fe 0.00000 0.50000 0.00000 1.00000
Fe2 Fe 0.50000 0.00000 0.00000 1.00000
Fe3 Fe 0.70963 0.56622 0.00000 1.00000
Fe4 Fe 0.29037 0.43378 1.00000 1.00000
Fe5 Fe 0.79037 0.06622 1.00000 1.00000
Fe6 Fe 0.20963 0.93378 0.00000 1.00000
Fe7 Fe 0.56622 0.29037 1.00000 1.00000
Fe8 Fe 0.43378 0.70963 0.00000 1.00000
Fe9 Fe 0.06622 0.20963 0.00000 1.00000
Fe10 Fe 0.93378 0.79037 1.00000 1.00000
Fe11 Fe 0.11969 0.61969 0.88111 1.00000
Fe12 Fe 0.76141 0.26141 0.88111 1.00000
Fe13 Fe 0.26141 0.11969 0.88111 1.00000
Fe14 Fe 0.61969 0.76141 0.88111 1.00000
Fe15 Fe 0.88031 0.38031 0.11889 1.00000
Fe16 Fe 0.23859 0.73859 0.11889 1.00000
Fe17 Fe 0.73859 0.88031 0.11889 1.00000
Fe18 Fe 0.38031 0.23859 0.11889 1.00000
Fe19 Fe 0.51777 0.01777 0.80989 1.00000
Fe20 Fe 0.29212 0.79212 0.80989 1.00000
Fe21 Fe 0.79212 0.51777 0.80989 1.00000
Fe22 Fe 0.01777 0.29212 0.80989 1.00000
Fe23 Fe 0.48223 0.98223 0.19011 1.00000
Fe24 Fe 0.70788 0.20788 0.19011 1.00000
Fe25 Fe 0.20788 0.48223 0.19011 1.00000
Fe26 Fe 0.98223 0.70788 0.19011 1.00000
