Pb(SeS3)2
Alexandria ALEXAlex-ID: agm005673653 · 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_3329_spg15
PbSe SeS7 Se
2023-07-10 12:43:25.314687
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005673653).
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 agm005673653
data_agm005673653
_cell_length_a 7.26573
_cell_length_b 7.26573
_cell_length_c 14.36447
_cell_angle_alpha 104.92503
_cell_angle_beta 111.19740
_cell_angle_gamma 77.05334
_cell_volume 675.90138
_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
Pb1 Pb 0.49706 0.24706 0.25000 1.00000
Pb2 Pb 0.50294 0.75294 0.75000 1.00000
Se1 Se 0.41754 0.14883 0.78759 1.00000
Se2 Se 0.86124 0.62995 0.71241 1.00000
Se3 Se 0.58246 0.85117 0.21241 1.00000
Se4 Se 0.13876 0.37005 0.28759 1.00000
S1 S 0.77106 0.15444 0.07052 1.00000
S2 S 0.58392 0.70055 0.42948 1.00000
S3 S 0.22894 0.84556 0.92948 1.00000
S4 S 0.41608 0.29945 0.57052 1.00000
S5 S 0.59351 0.21779 0.70704 1.00000
S6 S 0.01075 0.88647 0.79296 1.00000
S7 S 0.40649 0.78221 0.29296 1.00000
S8 S 0.98925 0.11353 0.20704 1.00000
S9 S 0.45170 0.63887 0.89988 1.00000
S10 S 0.23899 0.55182 0.60012 1.00000
S11 S 0.54830 0.36113 0.10012 1.00000
S12 S 0.76101 0.44818 0.39988 1.00000
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