BaLiCd2F8
Alexandria ALEXAlex-ID: agm004909554 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_354_spg2
LiF BaF6 BaF2 CdF2
2023-01-01 22:26:43.298885
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004909554).
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 agm004909554
data_agm004909554
_cell_length_a 4.25197
_cell_length_b 5.87509
_cell_length_c 7.54082
_cell_angle_alpha 85.63980
_cell_angle_beta 89.76614
_cell_angle_gamma 87.77527
_cell_volume 187.68801
_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 0.00000 0.00000 0.50000 1.00000
Li1 Li 0.00000 0.00000 0.00000 1.00000
Cd1 Cd 0.54149 0.48074 0.76327 1.00000
Cd2 Cd 0.45851 0.51926 0.23673 1.00000
F1 F 0.12870 0.82486 0.20266 1.00000
F2 F 0.61337 0.73179 0.98090 1.00000
F3 F 0.94953 0.35394 0.24780 1.00000
F4 F 0.87130 0.17514 0.79734 1.00000
F5 F 0.38663 0.26821 0.01910 1.00000
F6 F 0.05047 0.64606 0.75220 1.00000
F7 F 0.52940 0.72473 0.49729 1.00000
F8 F 0.47060 0.27527 0.50271 1.00000
获取直接链接