P(S3Cl)2
Alexandria ALEXAlex-ID: agm005669137 · 空间群: P2_1/c (#14)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_3133_spg14
PS5Cl SCl
2023-07-09 07:20:41.700156
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005669137).
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 agm005669137
data_agm005669137
_cell_length_a 5.73358
_cell_length_b 36.26962
_cell_length_c 5.12473
_cell_angle_alpha 36.07130
_cell_angle_beta 89.99991
_cell_angle_gamma 89.99992
_cell_volume 627.48214
_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
P1 P 0.50000 0.50000 0.00000 1.00000
P2 P 0.00000 0.00000 0.50000 1.00000
S1 S 0.00923 0.29856 0.42643 1.00000
S2 S 0.26109 0.23927 0.60910 1.00000
S3 S 0.20066 0.06259 0.30938 1.00000
S4 S 0.70066 0.43741 0.19062 1.00000
S5 S 0.76109 0.26073 0.89090 1.00000
S6 S 0.50923 0.20144 0.07357 1.00000
S7 S 0.99077 0.70144 0.57357 1.00000
S8 S 0.73891 0.76073 0.39090 1.00000
S9 S 0.79934 0.93741 0.69062 1.00000
S10 S 0.29934 0.56259 0.80938 1.00000
S11 S 0.23891 0.73927 0.10910 1.00000
S12 S 0.49077 0.79856 0.92643 1.00000
Cl1 Cl 0.69642 0.05589 0.33490 1.00000
Cl2 Cl 0.19642 0.44411 0.16510 1.00000
Cl3 Cl 0.80358 0.55589 0.83490 1.00000
Cl4 Cl 0.30358 0.94411 0.66510 1.00000
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