Li12ReN7
Alexandria ALEXAlex-ID: agm005778141 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB7C12_72_spg148
Li3N Li5ReN4 LiN
2023-07-16 00:49:55.036810
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005778141).
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 agm005778141
data_agm005778141
_cell_length_a 7.72493
_cell_length_b 6.39558
_cell_length_c 6.39558
_cell_angle_alpha 104.88314
_cell_angle_beta 113.74194
_cell_angle_gamma 113.74192
_cell_volume 229.28568
_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 0.18893 0.52751 0.13117 1.00000
Li2 Li 0.94224 0.13117 0.60366 1.00000
Li3 Li 0.65266 0.82129 0.08956 1.00000
Li4 Li 0.43689 0.08956 0.26827 1.00000
Li5 Li 0.33858 0.39634 0.52751 1.00000
Li6 Li 0.16862 0.73173 0.82129 1.00000
Li7 Li 0.83138 0.26827 0.17871 1.00000
Li8 Li 0.66142 0.60366 0.47249 1.00000
Li9 Li 0.56311 0.91044 0.73173 1.00000
Li10 Li 0.34734 0.17871 0.91044 1.00000
Li11 Li 0.05776 0.86883 0.39634 1.00000
Li12 Li 0.81107 0.47249 0.86883 1.00000
Re1 Re 0.00000 0.00000 0.00000 1.00000
N1 N 0.12738 0.80163 0.12840 1.00000
N2 N 0.00102 0.12840 0.32677 1.00000
N3 N 0.67425 0.67323 0.80163 1.00000
N4 N 0.50000 0.00000 0.00000 1.00000
N5 N 0.32575 0.32677 0.19837 1.00000
N6 N 0.99898 0.87160 0.67323 1.00000
N7 N 0.87262 0.19837 0.87160 1.00000
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