CdFe5N4
Alexandria ALEXAlex-ID: agm005265263 · 空间群: Pmmn (#59)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C5_93_spg59
Fe3N FeN Cd
2023-05-08 06:58:48.098210
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005265263).
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
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# CIF generated by HEAS from Alexandria entry agm005265263
data_agm005265263
_cell_length_a 4.65722
_cell_length_b 5.48338
_cell_length_c 8.13802
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 207.82298
_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
Cd1 Cd 0.29137 0.00000 0.50000 1.00000
Cd2 Cd 0.70863 0.50000 0.00000 1.00000
Fe1 Fe 0.73902 0.25838 0.29752 1.00000
Fe2 Fe 0.73902 0.25838 0.70248 1.00000
Fe3 Fe 0.73902 0.74162 0.29752 1.00000
Fe4 Fe 0.73902 0.74162 0.70248 1.00000
Fe5 Fe 0.26098 0.24162 0.20248 1.00000
Fe6 Fe 0.26098 0.24162 0.79752 1.00000
Fe7 Fe 0.26098 0.75838 0.20248 1.00000
Fe8 Fe 0.26098 0.75838 0.79752 1.00000
Fe9 Fe 0.14127 0.50000 0.50000 1.00000
Fe10 Fe 0.85873 0.00000 0.00000 1.00000
N1 N 0.85464 0.73969 0.50000 1.00000
N2 N 0.85464 0.26031 0.50000 1.00000
N3 N 0.14536 0.76031 0.00000 1.00000
N4 N 0.14536 0.23969 0.00000 1.00000
N5 N 0.43434 0.50000 0.32235 1.00000
N6 N 0.43434 0.50000 0.67765 1.00000
N7 N 0.56566 0.00000 0.17765 1.00000
N8 N 0.56566 0.00000 0.82235 1.00000
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