BaBe2ZnF8
Alexandria ALEXAlex-ID: agm004875640 · 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_13_spg5
BaBeF4 BeF2 ZnF2
2022-08-10 09:50:51.776494
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004875640).
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}
}
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# CIF generated by HEAS from Alexandria entry agm004875640
data_agm004875640
_cell_length_a 4.92341
_cell_length_b 4.92341
_cell_length_c 7.75469
_cell_angle_alpha 86.00345
_cell_angle_beta 86.00345
_cell_angle_gamma 66.04194
_cell_volume 171.18380
_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 0.62956 0.62956 0.21380 1.00000
Be2 Be 0.37044 0.37044 0.78620 1.00000
Zn1 Zn 0.00000 0.00000 0.00000 1.00000
F1 F 0.71900 0.23713 0.79829 1.00000
F2 F 0.76462 0.76462 0.06680 1.00000
F3 F 0.68851 0.68851 0.40287 1.00000
F4 F 0.31149 0.31149 0.59713 1.00000
F5 F 0.23538 0.23538 0.93320 1.00000
F6 F 0.23713 0.71900 0.79829 1.00000
F7 F 0.76287 0.28100 0.20171 1.00000
F8 F 0.28100 0.76287 0.20171 1.00000
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