Cs2ScPb
Alexandria ALEXAlex-ID: agm005489796 · 空间群: I-42d (#122)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2_317_spg122
Sc5Pb3 Cs CsPb
2023-03-20 10:24:01.272900
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005489796).
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 agm005489796
data_agm005489796
_cell_length_a 10.63089
_cell_length_b 10.63089
_cell_length_c 10.63089
_cell_angle_alpha 94.05743
_cell_angle_beta 94.05743
_cell_angle_gamma 149.14715
_cell_volume 593.95188
_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 0.03650 0.37500 0.16150 1.00000
Cs2 Cs 0.21350 0.87500 0.83850 1.00000
Cs3 Cs 0.12500 0.96350 0.33850 1.00000
Cs4 Cs 0.62500 0.78650 0.66150 1.00000
Sc1 Sc 0.50000 0.50000 0.00000 1.00000
Sc2 Sc 0.75000 0.25000 0.50000 1.00000
Pb1 Pb 0.00000 0.00000 0.00000 1.00000
Pb2 Pb 0.25000 0.75000 0.50000 1.00000
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