PSI
Alexandria ALEXAlex-ID: agm002178951 · 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
ABC_199_spg19
P4S3I2 P4S7 I
2018-06-17 10:11:22
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm002178951).
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 agm002178951
data_agm002178951
_cell_length_a 4.79154
_cell_length_b 9.77726
_cell_length_c 9.24537
_cell_angle_alpha 90.00248
_cell_angle_beta 89.99998
_cell_angle_gamma 90.00068
_cell_volume 433.12855
_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
I1 I 0.93145 0.22465 0.33146 1.00000
I2 I 0.56849 0.77533 0.83147 1.00000
I3 I 0.43149 0.27535 0.66854 1.00000
I4 I 0.06853 0.72467 0.16854 1.00000
P1 P 0.20571 0.33736 0.90462 1.00000
P2 P 0.29432 0.66265 0.40460 1.00000
P3 P 0.70567 0.16264 0.09539 1.00000
P4 P 0.79434 0.83736 0.59539 1.00000
S1 S 0.03778 0.13715 0.94441 1.00000
S2 S 0.46219 0.86287 0.44444 1.00000
S3 S 0.53783 0.36285 0.05559 1.00000
S4 S 0.96220 0.63713 0.55556 1.00000
获取直接链接