Li2MnO2F
Alexandria ALEXAlex-ID: agm005258270 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D2_27_spg62
LiMnO2 LiF
2023-05-09 14:47:36.565972
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005258270).
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 agm005258270
data_agm005258270
_cell_length_a 4.07116
_cell_length_b 5.92887
_cell_length_c 8.94621
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 215.93792
_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
Li1 Li 0.75000 0.13880 0.74675 1.00000
Li2 Li 0.75000 0.63880 0.75325 1.00000
Li3 Li 0.25000 0.36120 0.24675 1.00000
Li4 Li 0.25000 0.86120 0.25325 1.00000
Li5 Li 0.75000 0.11364 0.41351 1.00000
Li6 Li 0.75000 0.61364 0.08649 1.00000
Li7 Li 0.25000 0.38636 0.91351 1.00000
Li8 Li 0.25000 0.88636 0.58649 1.00000
Mn1 Mn 0.25000 0.38710 0.59815 1.00000
Mn2 Mn 0.25000 0.88710 0.90185 1.00000
Mn3 Mn 0.75000 0.11290 0.09815 1.00000
Mn4 Mn 0.75000 0.61290 0.40185 1.00000
O1 O 0.75000 0.39441 0.57440 1.00000
O2 O 0.75000 0.89441 0.92560 1.00000
O3 O 0.25000 0.10559 0.07440 1.00000
O4 O 0.25000 0.60559 0.42560 1.00000
O5 O 0.75000 0.34924 0.24264 1.00000
O6 O 0.75000 0.84924 0.25736 1.00000
O7 O 0.25000 0.15076 0.74264 1.00000
O8 O 0.25000 0.65076 0.75736 1.00000
F1 F 0.75000 0.38313 0.92048 1.00000
F2 F 0.75000 0.88313 0.57952 1.00000
F3 F 0.25000 0.11687 0.42048 1.00000
F4 F 0.25000 0.61687 0.07952 1.00000
