CuPbSO6
Alexandria ALEXAlex-ID: agm005250191 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD6_632_spg11
Cu5O6 CuO5 PbSO4
2023-05-07 20:02:22.332277
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005250191).
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 agm005250191
data_agm005250191
_cell_length_a 5.45908
_cell_length_b 4.71925
_cell_length_c 10.26925
_cell_angle_alpha 74.67498
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 255.15661
_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
Cu1 Cu 0.50000 0.00000 0.00000 1.00000
Cu2 Cu 0.00000 0.00000 0.00000 1.00000
Pb1 Pb 0.75000 0.35667 0.66818 1.00000
Pb2 Pb 0.25000 0.64333 0.33182 1.00000
S1 S 0.75000 0.10413 0.34902 1.00000
S2 S 0.25000 0.89587 0.65098 1.00000
O1 O 0.75000 0.88241 0.48029 1.00000
O2 O 0.25000 0.11759 0.51971 1.00000
O3 O 0.75000 0.40550 0.37307 1.00000
O4 O 0.25000 0.59450 0.62693 1.00000
O5 O 0.02593 0.92335 0.73128 1.00000
O6 O 0.52593 0.07665 0.26872 1.00000
O7 O 0.97407 0.07665 0.26872 1.00000
O8 O 0.47407 0.92335 0.73128 1.00000
O9 O 0.75000 0.74816 0.06080 1.00000
O10 O 0.25000 0.25184 0.93920 1.00000
O11 O 0.75000 0.23960 0.91422 1.00000
O12 O 0.25000 0.76040 0.08578 1.00000
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