BaLiPdF6
Alexandria ALEXAlex-ID: agm005072017 · 空间群: C2 (#5)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_14_spg149
BaPdF4 BaPdF6 LiF
2022-12-16 19:03:52.244790
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005072017).
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 agm005072017
data_agm005072017
_cell_length_a 5.57667
_cell_length_b 5.40772
_cell_length_c 5.67932
_cell_angle_alpha 89.38500
_cell_angle_beta 88.80705
_cell_angle_gamma 58.95859
_cell_volume 146.71287
_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
Ba1 Ba 0.99932 0.00125 0.00002 1.00000
Li1 Li 0.67793 0.64410 0.49999 1.00000
Pd1 Pd 0.33587 0.32823 0.49998 1.00000
F1 F 0.98872 0.38071 0.28043 1.00000
F2 F 0.36303 0.00859 0.69763 1.00000
F3 F 0.63054 0.38072 0.71954 1.00000
F4 F 0.01395 0.62403 0.69495 1.00000
F5 F 0.36207 0.62391 0.30496 1.00000
F6 F 0.62832 0.00851 0.30242 1.00000
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