Li2MnN2
Alexandria ALEXAlex-ID: agm005290216 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2_1068_spg12
Li6MnN4 Li3(MnN2)2 Mn2N
2023-05-06 21:47:06.213108
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005290216).
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 agm005290216
data_agm005290216
_cell_length_a 6.44200
_cell_length_b 6.44200
_cell_length_c 4.96634
_cell_angle_alpha 86.86850
_cell_angle_beta 86.86850
_cell_angle_gamma 132.44613
_cell_volume 150.68100
_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 0.66632 0.03541 0.81370 1.00000
Li2 Li 0.03541 0.66632 0.81370 1.00000
Li3 Li 0.33368 0.96459 0.18630 1.00000
Li4 Li 0.96459 0.33368 0.18630 1.00000
Li5 Li 0.09116 0.09116 0.71800 1.00000
Li6 Li 0.90884 0.90884 0.28200 1.00000
Mn1 Mn 0.50000 0.50000 0.00000 1.00000
Mn2 Mn 0.40533 0.59467 0.50000 1.00000
Mn3 Mn 0.59467 0.40533 0.50000 1.00000
N1 N 0.44409 0.15684 0.79091 1.00000
N2 N 0.15684 0.44409 0.79091 1.00000
N3 N 0.55591 0.84316 0.20909 1.00000
N4 N 0.84316 0.55591 0.20909 1.00000
N5 N 0.26858 0.26858 0.33681 1.00000
N6 N 0.73142 0.73142 0.66319 1.00000
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