BaGeF7
Alexandria ALEXAlex-ID: agm024137248 · 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
ABC7_8_spg4
BaF9 BaGeF6 GeF4
2025-01-01 14:36:24
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm024137248).
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 agm024137248
data_agm024137248
_cell_length_a 5.41987
_cell_length_b 6.73447
_cell_length_c 8.34648
_cell_angle_alpha 96.24319
_cell_angle_beta 92.82789
_cell_angle_gamma 85.89468
_cell_volume 301.79734
_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 0.23177 0.19014 0.20663 1.00000
Ba2 Ba 0.70072 0.80981 0.79333 1.00000
Ge1 Ge 0.69288 0.68768 0.28156 1.00000
Ge2 Ge 0.23945 0.31232 0.71844 1.00000
F1 F 0.53665 0.47165 0.31653 1.00000
F2 F 0.20739 0.90387 0.91801 1.00000
F3 F 0.96722 0.53993 0.21342 1.00000
F4 F 0.72535 0.09613 0.08203 1.00000
F5 F 0.10446 0.27346 0.51589 1.00000
F6 F 0.49498 0.13430 0.66150 1.00000
F7 F 0.43763 0.86584 0.33872 1.00000
F8 F 0.96482 0.45991 0.78634 1.00000
F9 F 0.05444 0.07672 0.75256 1.00000
F10 F 0.58017 0.68729 0.07256 1.00000
F11 F 0.82817 0.72631 0.48405 1.00000
F12 F 0.87811 0.92318 0.24747 1.00000
F13 F 0.39548 0.52847 0.68346 1.00000
F14 F 0.35191 0.31300 0.92750 1.00000
获取直接链接