Fe3(O2F)2
Alexandria ALEXAlex-ID: agm005256087 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_20_spg2
FeOF3 FeOF Fe2O3
2023-05-07 18:21:27.157411
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005256087).
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
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# CIF generated by HEAS from Alexandria entry agm005256087
data_agm005256087
_cell_length_a 4.69847
_cell_length_b 5.54516
_cell_length_c 7.59107
_cell_angle_alpha 84.04305
_cell_angle_beta 86.21418
_cell_angle_gamma 85.25967
_cell_volume 195.70556
_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 0.49114 0.83204 0.66598 1.00000
Fe2 Fe 0.52878 0.51752 0.01081 1.00000
Fe3 Fe 0.52455 0.17832 0.33716 1.00000
Fe4 Fe 0.98900 0.33028 0.65690 1.00000
Fe5 Fe 0.98851 0.66178 0.32583 1.00000
Fe6 Fe 0.99079 0.98975 0.00480 1.00000
O1 O 0.81598 0.38536 0.42716 1.00000
O2 O 0.81458 0.71237 0.10900 1.00000
O3 O 0.69351 0.19868 0.09786 1.00000
O4 O 0.69034 0.53698 0.76987 1.00000
O5 O 0.70505 0.86959 0.43750 1.00000
O6 O 0.31246 0.12753 0.56561 1.00000
O7 O 0.30395 0.46651 0.23056 1.00000
O8 O 0.29492 0.79734 0.90170 1.00000
F1 F 0.80294 0.02957 0.77110 1.00000
F2 F 0.18455 0.95478 0.23124 1.00000
F3 F 0.19373 0.63065 0.55998 1.00000
F4 F 0.17520 0.28094 0.89693 1.00000
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