BiI2F
Alexandria ALEXAlex-ID: agm005697762 · 空间群: Pnna (#52)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_1347_spg52
BiI3 BiF3
2023-07-12 01:31:55.467090
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697762).
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 agm005697762
data_agm005697762
_cell_length_a 6.77623
_cell_length_b 7.76320
_cell_length_c 11.62220
_cell_angle_alpha 89.99879
_cell_angle_beta 90.00001
_cell_angle_gamma 90.00000
_cell_volume 611.38912
_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
Bi1 Bi 0.00003 0.25000 0.61458 1.00000
Bi2 Bi 0.99997 0.75000 0.38542 1.00000
Bi3 Bi 0.50003 0.25000 0.88542 1.00000
Bi4 Bi 0.49997 0.75000 0.11458 1.00000
I1 I 0.74779 0.91112 0.92163 1.00000
I2 I 0.25221 0.08888 0.07837 1.00000
I3 I 0.24779 0.58888 0.57837 1.00000
I4 I 0.75221 0.41112 0.42163 1.00000
I5 I 0.74779 0.41113 0.07839 1.00000
I6 I 0.25221 0.58887 0.92161 1.00000
I7 I 0.24779 0.08887 0.42161 1.00000
I8 I 0.75221 0.91113 0.57839 1.00000
F1 F 0.24995 0.69379 0.24999 1.00000
F2 F 0.75005 0.30621 0.75001 1.00000
F3 F 0.74995 0.80621 0.25001 1.00000
F4 F 0.25005 0.19379 0.74999 1.00000
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