K3(FeO2)2
Alexandria ALEXAlex-ID: agm005641901 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_14_spg15
K4Fe2O5 KFeO2 Fe
2023-06-27 20:16:04.630713
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005641901).
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 agm005641901
data_agm005641901
_cell_length_a 5.86171
_cell_length_b 7.41222
_cell_length_c 7.41222
_cell_angle_alpha 73.33362
_cell_angle_beta 88.02386
_cell_angle_gamma 88.02386
_cell_volume 308.23429
_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 0.95969 0.96843 0.25345 1.00000
K2 K 0.54031 0.74655 0.03157 1.00000
K3 K 0.04031 0.03157 0.74655 1.00000
K4 K 0.45969 0.25345 0.96843 1.00000
K5 K 0.25000 0.59780 0.40220 1.00000
K6 K 0.75000 0.40220 0.59780 1.00000
Fe1 Fe 0.42726 0.17090 0.40528 1.00000
Fe2 Fe 0.07274 0.59472 0.82910 1.00000
Fe3 Fe 0.57274 0.82910 0.59472 1.00000
Fe4 Fe 0.92726 0.40528 0.17090 1.00000
O1 O 0.48167 0.93815 0.32398 1.00000
O2 O 0.01833 0.67602 0.06185 1.00000
O3 O 0.51833 0.06185 0.67602 1.00000
O4 O 0.98167 0.32398 0.93815 1.00000
O5 O 0.10844 0.26158 0.38444 1.00000
O6 O 0.39156 0.61556 0.73842 1.00000
O7 O 0.89156 0.73842 0.61556 1.00000
O8 O 0.60844 0.38444 0.26158 1.00000
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