K2FeCu(CN)6
Alexandria ALEXAlex-ID: agm005291352 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D6E6_6_spg2
K2CN2 KC2N3 FeN C Cu
2023-05-07 04:49:58.817582
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005291352).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005291352
data_agm005291352
_cell_length_a 7.03228
_cell_length_b 6.84112
_cell_length_c 7.25450
_cell_angle_alpha 119.05669
_cell_angle_beta 116.18819
_cell_angle_gamma 90.74517
_cell_volume 262.01191
_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 0.22669 0.71961 0.45944 1.00000
K2 K 0.77331 0.28039 0.54056 1.00000
Fe1 Fe 0.50000 0.50000 0.00000 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
C1 C 0.70311 0.74559 0.07447 1.00000
C2 C 0.29689 0.25441 0.92553 1.00000
C3 C 0.38541 0.36590 0.66073 1.00000
C4 C 0.71211 0.33747 0.01247 1.00000
C5 C 0.61459 0.63410 0.33927 1.00000
C6 C 0.28789 0.66253 0.98753 1.00000
N1 N 0.68336 0.71533 0.55004 1.00000
N2 N 0.16167 0.10319 0.87415 1.00000
N3 N 0.14781 0.75713 0.97526 1.00000
N4 N 0.85219 0.24287 0.02474 1.00000
N5 N 0.83833 0.89681 0.12585 1.00000
N6 N 0.31664 0.28467 0.44996 1.00000
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