BaBe2CuF8
Alexandria ALEXAlex-ID: agm004881815 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D8_131_spg2
BeF2 BaBeF4 CuF2
2022-08-10 08:50:35.312898
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004881815).
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 agm004881815
data_agm004881815
_cell_length_a 4.84962
_cell_length_b 4.84962
_cell_length_c 7.80196
_cell_angle_alpha 84.16151
_cell_angle_beta 84.16151
_cell_angle_gamma 67.63158
_cell_volume 168.40975
_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
Be1 Be 0.62663 0.62663 0.21554 1.00000
Be2 Be 0.37337 0.37337 0.78446 1.00000
Cu1 Cu 0.00000 0.00000 0.00000 1.00000
F1 F 0.72073 0.24287 0.79395 1.00000
F2 F 0.76727 0.76727 0.05990 1.00000
F3 F 0.68836 0.68836 0.39973 1.00000
F4 F 0.31164 0.31164 0.60027 1.00000
F5 F 0.23273 0.23273 0.94010 1.00000
F6 F 0.24287 0.72073 0.79395 1.00000
F7 F 0.75713 0.27927 0.20605 1.00000
F8 F 0.27927 0.75713 0.20605 1.00000
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