K6Fe2O5
Alexandria ALEXAlex-ID: agm005259662 · 空间群: Cm (#8)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B5C6_14_spg12
K14Fe4O13 K4FeO3 Fe
2023-05-06 13:57:39.126507
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259662).
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 agm005259662
data_agm005259662
_cell_length_a 6.78631
_cell_length_b 6.78631
_cell_length_c 6.78310
_cell_angle_alpha 89.46265
_cell_angle_beta 89.46265
_cell_angle_gamma 118.47965
_cell_volume 274.53976
_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 0.78870 0.21753 0.99788 1.00000
K2 K 0.64135 0.64135 0.17871 1.00000
K3 K 0.24007 0.76019 0.50425 1.00000
K4 K 0.76019 0.24007 0.50425 1.00000
K5 K 0.35139 0.35139 0.82094 1.00000
K6 K 0.21753 0.78870 0.99788 1.00000
Fe1 Fe 0.21171 0.21171 0.32750 1.00000
Fe2 Fe 0.80674 0.80674 0.69778 1.00000
O1 O 0.16647 0.44595 0.22113 1.00000
O2 O 0.44595 0.16647 0.22113 1.00000
O3 O 0.05746 0.05746 0.56825 1.00000
O4 O 0.83223 0.55180 0.77469 1.00000
O5 O 0.55180 0.83223 0.77469 1.00000
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