CsPb
Alexandria ALEXAlex-ID: agm004445882 · 空间群: Fddd (#70)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB_2228_spg70
CsPb
2022-05-31 13:02:35.637724
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004445882).
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 agm004445882
data_agm004445882
_cell_length_a 15.47563
_cell_length_b 13.06334
_cell_length_c 9.25320
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 1870.65825
_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
Cs1 Cs 0.00000 0.19578 0.00000 1.00000
Cs2 Cs 0.00000 0.80422 0.00000 1.00000
Cs3 Cs 0.25000 0.55422 0.25000 1.00000
Cs4 Cs 0.25000 0.94578 0.25000 1.00000
Cs5 Cs 0.00000 0.69578 0.50000 1.00000
Cs6 Cs 0.00000 0.30422 0.50000 1.00000
Cs7 Cs 0.25000 0.05422 0.75000 1.00000
Cs8 Cs 0.25000 0.44578 0.75000 1.00000
Cs9 Cs 0.50000 0.19578 0.50000 1.00000
Cs10 Cs 0.50000 0.80422 0.50000 1.00000
Cs11 Cs 0.75000 0.55422 0.75000 1.00000
Cs12 Cs 0.75000 0.94578 0.75000 1.00000
Cs13 Cs 0.50000 0.69578 0.00000 1.00000
Cs14 Cs 0.50000 0.30422 0.00000 1.00000
Cs15 Cs 0.75000 0.05422 0.25000 1.00000
Cs16 Cs 0.75000 0.44578 0.25000 1.00000
Pb1 Pb 0.00000 0.00000 0.34982 1.00000
Pb2 Pb 0.00000 0.00000 0.65018 1.00000
Pb3 Pb 0.25000 0.75000 0.90018 1.00000
Pb4 Pb 0.25000 0.75000 0.59982 1.00000
Pb5 Pb 0.00000 0.50000 0.84982 1.00000
Pb6 Pb 0.00000 0.50000 0.15018 1.00000
Pb7 Pb 0.25000 0.25000 0.40018 1.00000
Pb8 Pb 0.25000 0.25000 0.09982 1.00000
Pb9 Pb 0.50000 0.00000 0.84982 1.00000
Pb10 Pb 0.50000 0.00000 0.15018 1.00000
Pb11 Pb 0.75000 0.75000 0.40018 1.00000
Pb12 Pb 0.75000 0.75000 0.09982 1.00000
Pb13 Pb 0.50000 0.50000 0.34982 1.00000
Pb14 Pb 0.50000 0.50000 0.65018 1.00000
Pb15 Pb 0.75000 0.25000 0.90018 1.00000
Pb16 Pb 0.75000 0.25000 0.59982 1.00000
