LiMn7O7F
Alexandria ALEXAlex-ID: agm003218697 · 空间群: P3m1 (#156)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC7D7_6_spg187
MnO LiF
2021-12-22 12:54:45
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003218697).
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 agm003218697
data_agm003218697
_cell_length_a 3.46886
_cell_length_b 3.46886
_cell_length_c 21.05519
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00001
_cell_volume 219.41295
_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
F1 F 0.33333 0.66667 0.99798 1.00000
Mn1 Mn 0.33333 0.66667 0.34881 1.00000
Mn2 Mn 0.33333 0.66667 0.09861 1.00000
Mn3 Mn 0.33333 0.66667 0.59711 1.00000
Mn4 Mn 0.33333 0.66667 0.84875 1.00000
Mn5 Mn 0.66667 0.33333 0.22273 1.00000
Mn6 Mn 0.66667 0.33333 0.72237 1.00000
Mn7 Mn 0.66667 0.33333 0.47451 1.00000
O1 O 0.33333 0.66667 0.24791 1.00000
O2 O 0.33333 0.66667 0.74810 1.00000
O3 O 0.33333 0.66667 0.49693 1.00000
O4 O 0.66667 0.33333 0.37451 1.00000
O5 O 0.66667 0.33333 0.12149 1.00000
O6 O 0.66667 0.33333 0.87556 1.00000
O7 O 0.66667 0.33333 0.62048 1.00000
Li1 Li 0.66667 0.33333 0.96501 1.00000
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