Fe4O7F
Alexandria ALEXAlex-ID: agm005228467 · 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
AB4C7_80_spg8
FeOF3 Fe(O2F)2 Fe2O3
2023-05-05 08:03:53.282864
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005228467).
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 agm005228467
data_agm005228467
_cell_length_a 5.52018
_cell_length_b 5.52018
_cell_length_c 4.63072
_cell_angle_alpha 88.22449
_cell_angle_beta 88.22449
_cell_angle_gamma 66.03115
_cell_volume 128.85282
_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 0.00302 0.00302 0.50330 1.00000
Fe2 Fe 0.49174 0.49174 0.48557 1.00000
Fe3 Fe 0.49869 0.00952 0.00778 1.00000
Fe4 Fe 0.00952 0.49869 0.00778 1.00000
O1 O 0.34846 0.34846 0.19704 1.00000
O2 O 0.84276 0.84276 0.18473 1.00000
O3 O 0.84566 0.34742 0.30711 1.00000
O4 O 0.34742 0.84566 0.30711 1.00000
O5 O 0.15018 0.65631 0.69270 1.00000
O6 O 0.65631 0.15018 0.69270 1.00000
O7 O 0.15879 0.15879 0.81250 1.00000
F1 F 0.64744 0.64744 0.80168 1.00000
获取直接链接