FeH4N2F5
Alexandria ALEXAlex-ID: agm005259230 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4D5_87_spg62
H5NF2 Fe2H4NF6 H3N2F3 Fe(NF)2
2024-10-19 04:31:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259230).
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 agm005259230
data_agm005259230
_cell_length_a 6.39933
_cell_length_b 7.28517
_cell_length_c 11.59995
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 540.79254
_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 0.00000 0.00000 0.00000 1.00000
Fe2 Fe 0.50000 0.00000 0.50000 1.00000
Fe3 Fe 0.00000 0.50000 0.00000 1.00000
Fe4 Fe 0.50000 0.50000 0.50000 1.00000
H1 H 0.53088 0.25000 0.76194 1.00000
H2 H 0.46912 0.75000 0.23806 1.00000
H3 H 0.96912 0.75000 0.26194 1.00000
H4 H 0.03088 0.25000 0.73806 1.00000
H5 H 0.33927 0.25000 0.86186 1.00000
H6 H 0.66073 0.75000 0.13814 1.00000
H7 H 0.16073 0.75000 0.36186 1.00000
H8 H 0.83927 0.25000 0.63814 1.00000
H9 H 0.06285 0.13385 0.61400 1.00000
H10 H 0.93715 0.86615 0.38600 1.00000
H11 H 0.43715 0.86615 0.11400 1.00000
H12 H 0.93715 0.63385 0.38600 1.00000
H13 H 0.56285 0.13385 0.88600 1.00000
H14 H 0.06285 0.36615 0.61400 1.00000
H15 H 0.56285 0.36615 0.88600 1.00000
H16 H 0.43715 0.63385 0.11400 1.00000
N1 N 0.99910 0.25000 0.65052 1.00000
N2 N 0.00090 0.75000 0.34948 1.00000
N3 N 0.50090 0.75000 0.15052 1.00000
N4 N 0.49910 0.25000 0.84948 1.00000
N5 N 0.78120 0.25000 0.31149 1.00000
N6 N 0.21880 0.75000 0.68851 1.00000
N7 N 0.71880 0.75000 0.81149 1.00000
N8 N 0.28120 0.25000 0.18851 1.00000
F1 F 0.39384 0.55443 0.35262 1.00000
F2 F 0.60616 0.44557 0.64738 1.00000
F3 F 0.10616 0.44557 0.85262 1.00000
F4 F 0.60616 0.05443 0.64738 1.00000
F5 F 0.89384 0.55443 0.14738 1.00000
F6 F 0.39384 0.94557 0.35262 1.00000
F7 F 0.89384 0.94557 0.14738 1.00000
F8 F 0.10616 0.05443 0.85262 1.00000
F9 F 0.28023 0.08450 0.06737 1.00000
F10 F 0.71977 0.91550 0.93263 1.00000
F11 F 0.21977 0.91550 0.56737 1.00000
F12 F 0.71977 0.58450 0.93263 1.00000
F13 F 0.78023 0.08450 0.43263 1.00000
F14 F 0.28023 0.41550 0.06737 1.00000
F15 F 0.78023 0.41550 0.43263 1.00000
F16 F 0.21977 0.58450 0.56737 1.00000
F17 F 0.37860 0.25000 0.48880 1.00000
F18 F 0.62140 0.75000 0.51120 1.00000
F19 F 0.12140 0.75000 0.98880 1.00000
F20 F 0.87860 0.25000 0.01120 1.00000
