FeH2(CN2)2
Alexandria ALEXAlex-ID: agm005287724 · 空间群: Pnnm (#58)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D4_443_spg58
H9C6N11 H3C3N5 C FeN
2023-05-07 13:43:04.317072
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005287724).
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 agm005287724
data_agm005287724
_cell_length_a 3.17347
_cell_length_b 6.27164
_cell_length_c 8.63969
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 171.95460
_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 0.50000 0.50000 0.50000 1.00000
Fe2 Fe 0.00000 0.00000 0.00000 1.00000
H1 H 0.50000 0.30775 0.94880 1.00000
H2 H 0.50000 0.69225 0.05120 1.00000
H3 H 0.00000 0.80775 0.55120 1.00000
H4 H 0.00000 0.19225 0.44880 1.00000
C1 C 0.50000 0.68771 0.82578 1.00000
C2 C 0.50000 0.31229 0.17422 1.00000
C3 C 0.00000 0.18771 0.67422 1.00000
C4 C 0.00000 0.81229 0.32578 1.00000
N1 N 0.50000 0.79418 0.95815 1.00000
N2 N 0.50000 0.20582 0.04185 1.00000
N3 N 0.00000 0.29418 0.54185 1.00000
N4 N 0.00000 0.70582 0.45815 1.00000
N5 N 0.50000 0.60621 0.70265 1.00000
N6 N 0.50000 0.39379 0.29735 1.00000
N7 N 0.00000 0.10621 0.79735 1.00000
N8 N 0.00000 0.89379 0.20265 1.00000
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