LiMn4F10
Alexandria ALEXAlex-ID: agm006010650 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB4C10_8_spg166
LiMnF4 MnF2
2023-08-08 08:15:58.901043
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006010650).
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}
}
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# CIF generated by HEAS from Alexandria entry agm006010650
data_agm006010650
_cell_length_a 3.75304
_cell_length_b 3.75304
_cell_length_c 14.43526
_cell_angle_alpha 82.53066
_cell_angle_beta 82.53068
_cell_angle_gamma 59.99998
_cell_volume 174.08965
_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 0.00000 0.00000 0.00000 1.00000
Mn1 Mn 0.39664 0.39664 0.81009 1.00000
Mn2 Mn 0.79854 0.79854 0.60437 1.00000
Mn3 Mn 0.20146 0.20146 0.39563 1.00000
Mn4 Mn 0.60336 0.60336 0.18991 1.00000
F1 F 0.94736 0.94736 0.15792 1.00000
F2 F 0.14918 0.14918 0.55247 1.00000
F3 F 0.55294 0.55294 0.34118 1.00000
F4 F 0.35177 0.35177 0.94468 1.00000
F5 F 0.74860 0.74860 0.75419 1.00000
F6 F 0.64823 0.64823 0.05532 1.00000
F7 F 0.85082 0.85082 0.44753 1.00000
F8 F 0.25140 0.25140 0.24581 1.00000
F9 F 0.05264 0.05264 0.84208 1.00000
F10 F 0.44706 0.44706 0.65882 1.00000
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