Pd(S3F)2
Alexandria ALEXAlex-ID: agm005672889 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_2244_spg15
SF4 PdS11 PdS2
2023-07-07 05:26:50.288996
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005672889).
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 agm005672889
data_agm005672889
_cell_length_a 11.70008
_cell_length_b 5.65352
_cell_length_c 11.70034
_cell_angle_alpha 56.67896
_cell_angle_beta 65.11236
_cell_angle_gamma 56.68011
_cell_volume 532.48192
_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
Pd1 Pd 0.71537 0.75000 0.28464 1.00000
Pd2 Pd 0.28463 0.25000 0.71536 1.00000
S1 S 0.39859 0.52230 0.68529 1.00000
S2 S 0.31472 0.97771 0.60141 1.00000
S3 S 0.60141 0.47770 0.31471 1.00000
S4 S 0.68528 0.02229 0.39859 1.00000
S5 S 0.03564 0.07109 0.63921 1.00000
S6 S 0.36079 0.42891 0.96436 1.00000
S7 S 0.96436 0.92891 0.36079 1.00000
S8 S 0.63921 0.57109 0.03564 1.00000
S9 S 0.29330 0.84238 0.94120 1.00000
S10 S 0.05880 0.65761 0.70669 1.00000
S11 S 0.70670 0.15762 0.05880 1.00000
S12 S 0.94120 0.34239 0.29331 1.00000
F1 F 0.22253 0.35337 0.01397 1.00000
F2 F 0.98603 0.14663 0.77747 1.00000
F3 F 0.77747 0.64663 0.98603 1.00000
F4 F 0.01397 0.85337 0.22253 1.00000
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