KFeH24(C7N4)2
Alexandria ALEXAlex-ID: agm005221684 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC8D14E24_0_spg12
H3N H4C K2CN2 C Fe
2024-10-04 21:01:54
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005221684).
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 agm005221684
data_agm005221684
_cell_length_a 8.80047
_cell_length_b 8.80047
_cell_length_c 8.80047
_cell_angle_alpha 93.21131
_cell_angle_beta 118.16359
_cell_angle_gamma 118.16359
_cell_volume 494.48885
_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
K1 K 0.00000 0.00000 0.00000 1.00000
Fe1 Fe 0.00000 0.50000 0.50000 1.00000
H1 H 0.41237 0.69709 0.97393 1.00000
H2 H 0.58763 0.56156 0.28472 1.00000
H3 H 0.27684 0.97393 0.56156 1.00000
H4 H 0.72316 0.28472 0.69709 1.00000
H5 H 0.58763 0.30291 0.02607 1.00000
H6 H 0.41237 0.43844 0.71528 1.00000
H7 H 0.72316 0.02607 0.43844 1.00000
H8 H 0.27684 0.71528 0.30291 1.00000
H9 H 0.59515 0.93664 0.12118 1.00000
H10 H 0.40485 0.52603 0.34148 1.00000
H11 H 0.18454 0.12118 0.52603 1.00000
H12 H 0.81546 0.34148 0.93664 1.00000
H13 H 0.40485 0.06336 0.87882 1.00000
H14 H 0.59515 0.47397 0.65852 1.00000
H15 H 0.81546 0.87882 0.47397 1.00000
H16 H 0.18454 0.65852 0.06336 1.00000
H17 H 0.68091 0.78484 0.14397 1.00000
H18 H 0.31909 0.46307 0.10394 1.00000
H19 H 0.35913 0.14397 0.46307 1.00000
H20 H 0.64087 0.10394 0.78484 1.00000
H21 H 0.31909 0.21516 0.85603 1.00000
H22 H 0.68091 0.53693 0.89606 1.00000
H23 H 0.64087 0.85603 0.53693 1.00000
H24 H 0.35913 0.89606 0.21516 1.00000
C1 C 0.95207 0.62469 0.32738 1.00000
C2 C 0.04793 0.37531 0.67262 1.00000
C3 C 0.70268 0.32738 0.37531 1.00000
C4 C 0.29732 0.67262 0.62469 1.00000
C5 C 0.00000 0.34046 0.34046 1.00000
C6 C 0.00000 0.65954 0.65954 1.00000
C7 C 0.55063 0.79566 0.11149 1.00000
C8 C 0.44937 0.56086 0.24502 1.00000
C9 C 0.31583 0.11149 0.56086 1.00000
C10 C 0.68417 0.24502 0.79566 1.00000
C11 C 0.44937 0.20434 0.88851 1.00000
C12 C 0.55063 0.43914 0.75498 1.00000
C13 C 0.68417 0.88851 0.43914 1.00000
C14 C 0.31583 0.75498 0.20434 1.00000
N1 N 0.00000 0.24297 0.24297 1.00000
N2 N 0.00000 0.75703 0.75703 1.00000
N3 N 0.92618 0.70309 0.22309 1.00000
N4 N 0.07382 0.29691 0.77691 1.00000
N5 N 0.52000 0.22309 0.29691 1.00000
N6 N 0.48000 0.77691 0.70309 1.00000
N7 N 0.50000 0.75000 0.25000 1.00000
N8 N 0.50000 0.25000 0.75000 1.00000
