CdFe2N
Alexandria ALEXAlex-ID: agm002859577 · 空间群: I-42d (#122)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_1068_spg122
Fe3N FeN Cd
2023-03-26 11:23:46.466100
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002859577).
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 agm002859577
data_agm002859577
_cell_length_a 5.96581
_cell_length_b 5.96581
_cell_length_c 5.16175
_cell_angle_alpha 54.69800
_cell_angle_beta 54.69800
_cell_angle_gamma 90.00000
_cell_volume 105.86848
_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
N1 N 0.50000 0.50000 0.00000 1.00000
N2 N 0.25000 0.75000 0.50000 1.00000
Fe1 Fe 0.48829 0.12500 0.25000 1.00000
Fe2 Fe 0.26171 0.62500 0.25000 1.00000
Fe3 Fe 0.37500 0.51171 0.75000 1.00000
Fe4 Fe 0.87500 0.73829 0.75000 1.00000
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
Cd2 Cd 0.75000 0.25000 0.50000 1.00000
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