FeCuC5N6O
Alexandria ALEXAlex-ID: agm005250737 · 空间群: I4mm (#107)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD5E6_22_spg107
FeCO3 FeN N2 C Cu
2023-05-06 15:04:20.358979
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005250737).
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 agm005250737
data_agm005250737
_cell_length_a 7.49185
_cell_length_b 7.49185
_cell_length_c 7.49185
_cell_angle_alpha 123.17711
_cell_angle_beta 123.17711
_cell_angle_gamma 84.57990
_cell_volume 281.68244
_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
Fe1 Fe 0.99740 0.99740 0.00000 1.00000
Cu1 Cu 0.47672 0.47672 0.00000 1.00000
C1 C 0.17252 0.17252 0.00000 1.00000
C2 C 0.19864 0.19864 0.38317 1.00000
C3 C 0.81547 0.19864 0.00000 1.00000
C4 C 0.19864 0.81547 0.00000 1.00000
C5 C 0.81547 0.81547 0.61683 1.00000
N1 N 0.69529 0.69529 0.38577 1.00000
N2 N 0.27796 0.27796 0.00000 1.00000
N3 N 0.69529 0.30952 0.00000 1.00000
N4 N 0.30952 0.69529 0.00000 1.00000
N5 N 0.84746 0.84746 0.00000 1.00000
N6 N 0.30952 0.30952 0.61423 1.00000
O1 O 0.74388 0.74388 0.00000 1.00000
获取直接链接