Li2MnNi6
Alexandria ALEXAlex-ID: agm005770165 · 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
AB2C6_1347_spg12
Li5Ni6 LiNi7 MnNi3
2023-07-14 11:20:06.429922
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005770165).
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 agm005770165
data_agm005770165
_cell_length_a 7.26370
_cell_length_b 7.26370
_cell_length_c 4.39858
_cell_angle_alpha 88.09927
_cell_angle_beta 88.09927
_cell_angle_gamma 118.37074
_cell_volume 203.77198
_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 0.16527 0.33483 0.50002 1.00000
Li2 Li 0.66517 0.83473 0.99998 1.00000
Li3 Li 0.83473 0.66517 0.49998 1.00000
Li4 Li 0.33483 0.16527 0.00002 1.00000
Mn1 Mn 0.24992 0.75008 0.25000 1.00000
Mn2 Mn 0.75008 0.24992 0.75000 1.00000
Ni1 Ni 0.50223 0.33424 0.50038 1.00000
Ni2 Ni 0.66576 0.49777 0.99962 1.00000
Ni3 Ni 0.49777 0.66576 0.49962 1.00000
Ni4 Ni 0.33424 0.50223 0.00038 1.00000
Ni5 Ni 0.58345 0.08345 0.25255 1.00000
Ni6 Ni 0.91655 0.41655 0.24745 1.00000
Ni7 Ni 0.41655 0.91655 0.74745 1.00000
Ni8 Ni 0.08345 0.58345 0.75255 1.00000
Ni9 Ni 0.99787 0.16574 0.99975 1.00000
Ni10 Ni 0.83426 0.00213 0.50025 1.00000
Ni11 Ni 0.00213 0.83426 0.00025 1.00000
Ni12 Ni 0.16574 0.99787 0.49975 1.00000
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