SbI2F
Alexandria ALEXAlex-ID: agm005697754 · 空间群: Pnma (#62)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_7399_spg62
SbI3 SbF3
2023-07-12 02:26:55.669847
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697754).
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 agm005697754
data_agm005697754
_cell_length_a 6.06210
_cell_length_b 9.40849
_cell_length_c 11.58251
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 660.61111
_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
Sb1 Sb 0.25000 0.80777 0.43145 1.00000
Sb2 Sb 0.75000 0.69223 0.93145 1.00000
Sb3 Sb 0.75000 0.19223 0.56855 1.00000
Sb4 Sb 0.25000 0.30777 0.06855 1.00000
I1 I 0.25000 0.13388 0.57360 1.00000
I2 I 0.75000 0.36612 0.07360 1.00000
I3 I 0.75000 0.86612 0.42640 1.00000
I4 I 0.25000 0.63388 0.92640 1.00000
I5 I 0.25000 0.53365 0.34467 1.00000
I6 I 0.75000 0.96635 0.84467 1.00000
I7 I 0.75000 0.46635 0.65533 1.00000
I8 I 0.25000 0.03365 0.15533 1.00000
F1 F 0.25000 0.24272 0.90948 1.00000
F2 F 0.75000 0.25728 0.40948 1.00000
F3 F 0.75000 0.75728 0.09052 1.00000
F4 F 0.25000 0.74272 0.59052 1.00000
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