BaSb2F8
Alexandria ALEXAlex-ID: agm082014672 · 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
AB2C8_1_spg82
BaSbF5 SbF3
2025-03-11 05:07:08
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm082014672).
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
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# CIF generated by HEAS from Alexandria entry agm082014672
data_agm082014672
_cell_length_a 4.57850
_cell_length_b 6.71269
_cell_length_c 6.52982
_cell_angle_alpha 78.75368
_cell_angle_beta 85.38858
_cell_angle_gamma 73.52713
_cell_volume 188.68787
_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
Sb1 Sb 0.32200 0.30828 0.34325 1.00000
Sb2 Sb 0.67800 0.69172 0.65675 1.00000
F1 F 0.49234 0.98784 0.28114 1.00000
F2 F 0.07323 0.62793 0.28354 1.00000
F3 F 0.37744 0.33471 0.03627 1.00000
F4 F 0.92662 0.24312 0.30578 1.00000
F5 F 0.92677 0.37207 0.71646 1.00000
F6 F 0.50766 0.01216 0.71886 1.00000
F7 F 0.62256 0.66529 0.96373 1.00000
F8 F 0.07338 0.75688 0.69422 1.00000
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