Sb2As3Se14(IF8)3
Alexandria ALEXAlex-ID: agm010143377 · 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
A2B3C3D14E24_0_spg2
SeI3 As5Se14(IF8)3 SeF4 SbSe6IF6 AsF3
2024-12-09 20:56:05.720614
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010143377).
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 agm010143377
data_agm010143377
_cell_length_a 8.48741
_cell_length_b 10.26179
_cell_length_c 13.45951
_cell_angle_alpha 72.60574
_cell_angle_beta 83.17113
_cell_angle_gamma 85.51393
_cell_volume 1109.59923
_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 0.51433 0.21115 0.00331 1.00000
Sb2 Sb 0.48542 0.78863 0.99677 1.00000
As1 As 0.46380 0.22207 0.67443 1.00000
As2 As 0.53657 0.77829 0.32548 1.00000
As3 As 0.99994 0.99998 0.99993 1.00000
Se1 Se 0.88955 0.94669 0.68993 1.00000
Se2 Se 0.71031 0.61583 0.72765 1.00000
Se3 Se 0.28959 0.38392 0.27247 1.00000
Se4 Se 0.97176 0.39110 0.11629 1.00000
Se5 Se 0.02822 0.60889 0.88378 1.00000
Se6 Se 0.18138 0.19087 0.40366 1.00000
Se7 Se 0.88243 0.43444 0.70878 1.00000
Se8 Se 0.86291 0.15678 0.24087 1.00000
Se9 Se 0.11022 0.05313 0.30996 1.00000
Se10 Se 0.11752 0.56522 0.29152 1.00000
Se11 Se 0.81849 0.80875 0.59635 1.00000
Se12 Se 0.13687 0.84322 0.75910 1.00000
Se13 Se 0.87976 0.54261 0.19904 1.00000
Se14 Se 0.12024 0.45734 0.80106 1.00000
I1 I 0.28950 0.76363 0.61736 1.00000
I2 I 0.99995 0.49976 0.50014 1.00000
I3 I 0.71043 0.23638 0.38264 1.00000
F1 F 0.45635 0.27987 0.53580 1.00000
F2 F 0.47064 0.39241 0.67746 1.00000
F3 F 0.25341 0.23329 0.69370 1.00000
F4 F 0.45815 0.05063 0.67344 1.00000
F5 F 0.66822 0.33940 0.91984 1.00000
F6 F 0.32542 0.78995 0.34556 1.00000
F7 F 0.52945 0.60794 0.32250 1.00000
F8 F 0.54253 0.94971 0.32644 1.00000
F9 F 0.52672 0.83692 0.18622 1.00000
F10 F 0.33176 0.66038 0.08055 1.00000
F11 F 0.65609 0.64953 0.02037 1.00000
F12 F 0.99117 0.09604 0.86759 1.00000
F13 F 0.55584 0.24927 0.13132 1.00000
F14 F 0.34373 0.35029 0.97945 1.00000
F15 F 0.20859 0.96719 0.97402 1.00000
F16 F 0.00870 0.90391 0.13227 1.00000
F17 F 0.44328 0.75046 0.86890 1.00000
F18 F 0.47390 0.16341 0.81367 1.00000
F19 F 0.03963 0.14960 0.03201 1.00000
F20 F 0.54380 0.72052 0.46413 1.00000
F21 F 0.67495 0.21073 0.65419 1.00000
F22 F 0.74698 0.76678 0.30635 1.00000
F23 F 0.79128 0.03275 0.02585 1.00000
F24 F 0.96023 0.85036 0.96785 1.00000
