LiMn6O5F7
Alexandria ALEXAlex-ID: agm005258941 · 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
AB5C6D7_6_spg1
Mn2O3 MnO2 LiF MnF2
2023-05-07 22:23:23.065684
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005258941).
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 agm005258941
data_agm005258941
_cell_length_a 5.79696
_cell_length_b 5.84536
_cell_length_c 7.33050
_cell_angle_alpha 72.63058
_cell_angle_beta 72.38806
_cell_angle_gamma 76.16626
_cell_volume 222.91437
_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 0.56496 0.06451 0.94199 1.00000
Mn1 Mn 0.30822 0.35620 0.18282 1.00000
Mn2 Mn 0.65988 0.67732 0.33749 1.00000
Mn3 Mn 0.35175 0.31313 0.65595 1.00000
Mn4 Mn 0.69879 0.66256 0.84057 1.00000
Mn5 Mn 0.96329 0.99526 0.50615 1.00000
Mn6 Mn 0.01261 0.99245 0.02290 1.00000
O1 O 0.44570 0.44669 0.37200 1.00000
O2 O 0.77376 0.78292 0.04983 1.00000
O3 O 0.88470 0.89948 0.31257 1.00000
O4 O 0.23665 0.22118 0.96045 1.00000
O5 O 0.64099 0.02837 0.67591 1.00000
F1 F 0.31897 0.98138 0.35343 1.00000
F2 F 0.05725 0.62633 0.65778 1.00000
F3 F 0.07878 0.07866 0.71188 1.00000
F4 F 0.57774 0.57477 0.63205 1.00000
F5 F 0.95153 0.35095 0.36431 1.00000
F6 F 0.31573 0.70386 0.99884 1.00000
F7 F 0.68995 0.29606 0.99716 1.00000
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