BaF10
Alexandria ALEXAlex-ID: agm078098804 · 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
AB10_57_spg2
BaF9 F2
2025-01-09 08:31:31
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm078098804).
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 agm078098804
data_agm078098804
_cell_length_a 5.84082
_cell_length_b 5.62796
_cell_length_c 5.95059
_cell_angle_alpha 113.55588
_cell_angle_beta 94.28047
_cell_angle_gamma 108.85254
_cell_volume 164.94018
_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 0.00000 1.00000
F1 F 0.11687 0.76540 0.54580 1.00000
F2 F 0.88313 0.23460 0.45420 1.00000
F3 F 0.43281 0.77415 0.55003 1.00000
F4 F 0.56719 0.22585 0.44997 1.00000
F5 F 0.70151 0.77345 0.53337 1.00000
F6 F 0.29849 0.22655 0.46663 1.00000
F7 F 0.02801 0.57360 0.15054 1.00000
F8 F 0.97199 0.42640 0.84946 1.00000
F9 F 0.52956 0.67704 0.00373 1.00000
F10 F 0.47044 0.32296 0.99627 1.00000
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