Pb2IClO
Alexandria ALEXAlex-ID: agm022696437 · 空间群: C2/m (#12)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD2_6_spg12
Pb3(IO)2 Pb2Cl2O PbI2
2025-01-29 04:51:18
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm022696437).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm022696437
data_agm022696437
_cell_length_a 8.37853
_cell_length_b 8.37853
_cell_length_c 10.06612
_cell_angle_alpha 82.84964
_cell_angle_beta 97.15036
_cell_angle_gamma 150.66355
_cell_volume 343.33126
_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 0.66928 0.33072 0.27988 1.00000
Pb2 Pb 0.33072 0.66928 0.72012 1.00000
Pb3 Pb 0.84268 0.15732 0.05522 1.00000
Pb4 Pb 0.15732 0.84268 0.94478 1.00000
I1 I 0.67250 0.32750 0.66298 1.00000
I2 I 0.32750 0.67250 0.33702 1.00000
Cl1 Cl 0.94560 0.05440 0.80599 1.00000
Cl2 Cl 0.05440 0.94560 0.19401 1.00000
O1 O 0.30071 0.69929 0.93506 1.00000
O2 O 0.69929 0.30071 0.06494 1.00000
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