Ca(PbI3)2
Alexandria ALEXAlex-ID: agm005641297 · 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
AB2C6_161_spg12
CaPb3I8 Ca2PbI6
2023-07-06 14:30:19.486050
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005641297).
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 agm005641297
data_agm005641297
_cell_length_a 4.60792
_cell_length_b 9.30399
_cell_length_c 10.41068
_cell_angle_alpha 103.17114
_cell_angle_beta 102.78584
_cell_angle_gamma 90.00000
_cell_volume 423.21210
_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
Ca1 Ca 0.50000 0.00000 0.00000 1.00000
Pb1 Pb 0.83382 0.66776 0.66765 1.00000
Pb2 Pb 0.16618 0.33224 0.33235 1.00000
I1 I 0.33987 0.91954 0.67974 1.00000
I2 I 0.00137 0.23531 0.00274 1.00000
I3 I 0.66741 0.58198 0.33482 1.00000
I4 I 0.99863 0.76469 0.99726 1.00000
I5 I 0.66013 0.08046 0.32026 1.00000
I6 I 0.33259 0.41802 0.66518 1.00000
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