Li2NiPdF6
Alexandria ALEXAlex-ID: agm004956972 · 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
ABC2D6_622_spg1
Li2NiF4 PdF2
2022-07-25 08:56:18.883109
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004956972).
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 agm004956972
data_agm004956972
_cell_length_a 5.54418
_cell_length_b 4.94685
_cell_length_c 6.12422
_cell_angle_alpha 66.55482
_cell_angle_beta 53.79078
_cell_angle_gamma 64.20012
_cell_volume 119.70273
_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 0.48080 0.52781 0.41262 1.00000
Li2 Li 0.98369 0.05878 0.92513 1.00000
Ni1 Ni 0.33077 0.32111 0.03209 1.00000
Pd1 Pd 0.81806 0.82259 0.53820 1.00000
F1 F 0.56854 0.28544 0.19025 1.00000
F2 F 0.23315 0.91131 0.28509 1.00000
F3 F 0.89661 0.59779 0.27660 1.00000
F4 F 0.40254 0.73545 0.78332 1.00000
F5 F 0.75093 0.05131 0.78512 1.00000
F6 F 0.19650 0.35000 0.78678 1.00000
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