Pd2SeS6
Alexandria ALEXAlex-ID: agm097759846 · 空间群: P1 (#1)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_3812_spg12
PdS2 SeS7 Se
2025-04-07 07:09:42
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm097759846).
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}
}
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# CIF generated by HEAS from Alexandria entry agm097759846
data_agm097759846
_cell_length_a 4.08664
_cell_length_b 5.59721
_cell_length_c 9.42795
_cell_angle_alpha 88.96046
_cell_angle_beta 85.25799
_cell_angle_gamma 108.32557
_cell_volume 203.79317
_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 0.00488 0.59460 0.91787 1.00000
Pd2 Pd 0.96678 0.08960 0.60359 1.00000
Se1 Se 0.18273 0.19399 0.17383 1.00000
S1 S 0.62792 0.84379 0.96107 1.00000
S2 S 0.82916 0.45401 0.55062 1.00000
S3 S 0.90902 0.46969 0.16798 1.00000
S4 S 0.11871 0.72221 0.67109 1.00000
S5 S 0.08846 0.97284 0.37172 1.00000
S6 S 0.77234 0.15929 0.83223 1.00000
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