Ce3Fe
Alexandria ALEXAlex-ID: agm005543480 · 空间群: P4_2/n (#86)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3_281_spg86
CeFe Ce
2023-05-28 23:24:09.784687
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005543480).
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 agm005543480
data_agm005543480
_cell_length_a 5.73180
_cell_length_b 11.31414
_cell_length_c 11.31414
_cell_angle_alpha 89.99996
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 733.72639
_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
Ce1 Ce 0.04562 0.31129 0.83462 1.00000
Ce2 Ce 0.04562 0.68871 0.16538 1.00000
Ce3 Ce 0.54562 0.66538 0.81129 1.00000
Ce4 Ce 0.54562 0.33462 0.18871 1.00000
Ce5 Ce 0.45438 0.18871 0.66538 1.00000
Ce6 Ce 0.45438 0.81129 0.33462 1.00000
Ce7 Ce 0.95438 0.83462 0.68871 1.00000
Ce8 Ce 0.95438 0.16538 0.31129 1.00000
Ce9 Ce 0.55566 0.38105 0.92375 1.00000
Ce10 Ce 0.55566 0.61895 0.07625 1.00000
Ce11 Ce 0.05566 0.57625 0.88105 1.00000
Ce12 Ce 0.05566 0.42375 0.11895 1.00000
Ce13 Ce 0.94434 0.11895 0.57625 1.00000
Ce14 Ce 0.94434 0.88105 0.42375 1.00000
Ce15 Ce 0.44434 0.92375 0.61895 1.00000
Ce16 Ce 0.44434 0.07625 0.38105 1.00000
Ce17 Ce 0.75202 0.05833 0.88133 1.00000
Ce18 Ce 0.75202 0.94167 0.11867 1.00000
Ce19 Ce 0.25202 0.61867 0.55833 1.00000
Ce20 Ce 0.25202 0.38133 0.44167 1.00000
Ce21 Ce 0.74798 0.44167 0.61867 1.00000
Ce22 Ce 0.74798 0.55833 0.38133 1.00000
Ce23 Ce 0.24798 0.88133 0.94167 1.00000
Ce24 Ce 0.24798 0.11867 0.05833 1.00000
Fe1 Fe 0.76231 0.79452 0.91528 1.00000
Fe2 Fe 0.76231 0.20548 0.08472 1.00000
Fe3 Fe 0.26231 0.58472 0.29452 1.00000
Fe4 Fe 0.26231 0.41528 0.70548 1.00000
Fe5 Fe 0.73769 0.70548 0.58472 1.00000
Fe6 Fe 0.73769 0.29452 0.41528 1.00000
Fe7 Fe 0.23769 0.91528 0.20548 1.00000
Fe8 Fe 0.23769 0.08472 0.79452 1.00000
