Li2PaF6
Alexandria ALEXAlex-ID: agm003496218 · 空间群: R3 (#146)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_21_spg1
Li2PaF6
2022-02-28 10:57:36.656775
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003496218).
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 agm003496218
data_agm003496218
_cell_length_a 5.27897
_cell_length_b 5.27897
_cell_length_c 5.99807
_cell_angle_alpha 63.89257
_cell_angle_beta 63.89257
_cell_angle_gamma 60.00000
_cell_volume 124.67628
_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 0.82410 0.82410 0.52771 1.00000
Li2 Li 0.51978 0.51978 0.44067 1.00000
Pa1 Pa 0.32309 0.32309 0.03073 1.00000
F1 F 0.69995 0.46343 0.73476 1.00000
F2 F 0.10186 0.69995 0.73476 1.00000
F3 F 0.46343 0.10186 0.73476 1.00000
F4 F 0.23916 0.60073 0.26652 1.00000
F5 F 0.89359 0.23916 0.26652 1.00000
F6 F 0.60073 0.89359 0.26652 1.00000
