Mn2O2F3
Alexandria ALEXAlex-ID: agm005259945 · 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
A2B2C3_20_spg9
MnO2 Mn(OF)2 MnF2
2023-05-06 18:08:15.528120
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005259945).
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 agm005259945
data_agm005259945
_cell_length_a 5.56902
_cell_length_b 5.56902
_cell_length_c 6.92741
_cell_angle_alpha 73.29801
_cell_angle_beta 73.29801
_cell_angle_gamma 54.06741
_cell_volume 164.65963
_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
Mn1 Mn 0.70670 0.68797 0.61735 1.00000
Mn2 Mn 0.68797 0.70670 0.11735 1.00000
Mn3 Mn 0.31203 0.29330 0.88265 1.00000
Mn4 Mn 0.29330 0.31203 0.38265 1.00000
O1 O 0.12393 0.47237 0.63652 1.00000
O2 O 0.52763 0.87607 0.86348 1.00000
O3 O 0.47237 0.12393 0.13652 1.00000
O4 O 0.87607 0.52763 0.36348 1.00000
F1 F 0.93487 0.31156 0.03615 1.00000
F2 F 0.31156 0.93487 0.53615 1.00000
F3 F 0.37945 0.62055 0.25000 1.00000
F4 F 0.62055 0.37945 0.75000 1.00000
F5 F 0.68844 0.06513 0.46385 1.00000
F6 F 0.06513 0.68844 0.96385 1.00000
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