SnPClO2
Alexandria ALEXAlex-ID: agm005262445 · 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
ABCD2_56_spg62
Sn(PO3)2 Sn2P2O7 SnCl2 P
2023-05-08 10:02:12.549627
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005262445).
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 agm005262445
data_agm005262445
_cell_length_a 5.53228
_cell_length_b 8.80353
_cell_length_c 10.58800
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 515.67390
_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
Sn1 Sn 0.25000 0.10686 0.85542 1.00000
Sn2 Sn 0.25000 0.60686 0.64458 1.00000
Sn3 Sn 0.75000 0.89314 0.14458 1.00000
Sn4 Sn 0.75000 0.39314 0.35542 1.00000
P1 P 0.75000 0.01432 0.63998 1.00000
P2 P 0.75000 0.51432 0.86002 1.00000
P3 P 0.25000 0.98568 0.36002 1.00000
P4 P 0.25000 0.48568 0.13998 1.00000
Cl1 Cl 0.25000 0.85086 0.96629 1.00000
Cl2 Cl 0.25000 0.35086 0.53371 1.00000
Cl3 Cl 0.75000 0.14914 0.03371 1.00000
Cl4 Cl 0.75000 0.64914 0.46629 1.00000
O1 O 0.98120 0.01676 0.71900 1.00000
O2 O 0.51880 0.51676 0.78100 1.00000
O3 O 0.48120 0.98324 0.28100 1.00000
O4 O 0.01880 0.48324 0.21900 1.00000
O5 O 0.01880 0.98324 0.28100 1.00000
O6 O 0.48120 0.48324 0.21900 1.00000
O7 O 0.51880 0.01676 0.71900 1.00000
O8 O 0.98120 0.51676 0.78100 1.00000
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