BaH2F6
Alexandria ALEXAlex-ID: agm005754910 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2631_spg15
BaF6 BaH6F8 BaF2
2023-07-12 19:21:18.066793
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005754910).
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 agm005754910
data_agm005754910
_cell_length_a 6.78318
_cell_length_b 7.29987
_cell_length_c 7.29988
_cell_angle_alpha 130.59394
_cell_angle_beta 91.70399
_cell_angle_gamma 91.70369
_cell_volume 273.77808
_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 0.25000 0.21527 0.78473 1.00000
Ba2 Ba 0.75000 0.78473 0.21527 1.00000
H1 H 0.45031 0.69649 0.81475 1.00000
H2 H 0.04969 0.18525 0.30351 1.00000
H3 H 0.54969 0.30351 0.18525 1.00000
H4 H 0.95031 0.81475 0.69649 1.00000
F1 F 0.51485 0.44551 0.19782 1.00000
F2 F 0.98515 0.80218 0.55449 1.00000
F3 F 0.48515 0.55449 0.80218 1.00000
F4 F 0.01485 0.19782 0.44551 1.00000
F5 F 0.36362 0.88929 0.33318 1.00000
F6 F 0.13638 0.66682 0.11071 1.00000
F7 F 0.63638 0.11071 0.66682 1.00000
F8 F 0.86362 0.33318 0.88929 1.00000
F9 F 0.92382 0.84185 0.89743 1.00000
F10 F 0.57618 0.10257 0.15815 1.00000
F11 F 0.07618 0.15815 0.10257 1.00000
F12 F 0.42382 0.89743 0.84185 1.00000
获取直接链接