LiZr4N5
Alexandria ALEXAlex-ID: agm066469765 · 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
AB4C5_295_spg79
LiZr4N5
2024-12-08 14:58:54
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm066469765).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm066469765
data_agm066469765
_cell_length_a 5.62498
_cell_length_b 5.62498
_cell_length_c 7.95793
_cell_angle_alpha 61.05562
_cell_angle_beta 118.94438
_cell_angle_gamma 146.40793
_cell_volume 120.19875
_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 0.50000 1.00000
Zr1 Zr 0.40797 0.59203 0.11288 1.00000
Zr2 Zr 0.78852 0.21148 0.69277 1.00000
Zr3 Zr 0.21148 0.78852 0.30723 1.00000
Zr4 Zr 0.59203 0.40797 0.88712 1.00000
N1 N 0.80134 0.19866 0.19786 1.00000
N2 N 0.19866 0.80134 0.80214 1.00000
N3 N 0.60815 0.39185 0.39438 1.00000
N4 N 0.00000 0.00000 0.00000 1.00000
N5 N 0.39185 0.60815 0.60562 1.00000
