SO2
Alexandria ALEXAlex-ID: agm002170366 · 空间群: P2_12_12_1 (#19)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2_224_spg19
SO2
2018-06-14 21:03:10
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002170366).
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 agm002170366
data_agm002170366
_cell_length_a 4.43380
_cell_length_b 6.11508
_cell_length_c 9.22550
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 250.13125
_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
S1 S 0.38617 0.00208 0.61947 1.00000
S2 S 0.88617 0.49792 0.38053 1.00000
S3 S 0.61383 0.50208 0.88053 1.00000
S4 S 0.11383 0.99792 0.11947 1.00000
O1 O 0.65782 0.04994 0.53793 1.00000
O2 O 0.15782 0.45006 0.46207 1.00000
O3 O 0.34218 0.54994 0.96207 1.00000
O4 O 0.84218 0.95006 0.03793 1.00000
O5 O 0.16617 0.87297 0.25116 1.00000
O6 O 0.66617 0.62703 0.74884 1.00000
O7 O 0.83383 0.37297 0.24884 1.00000
O8 O 0.33383 0.12703 0.75116 1.00000
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