Ca3(CdPb2)2
Alexandria ALEXAlex-ID: agm005687351 · 空间群: P-1 (#2)
基础信息
组成
能量与稳定性
电子结构
其他信息
A2B3C4_37_spg12
CaCdPb CaPb3 CaPb
2023-06-26 20:16:51.111214
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005687351).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005687351
data_agm005687351
_cell_length_a 4.83898
_cell_length_b 7.50612
_cell_length_c 8.49602
_cell_angle_alpha 109.55489
_cell_angle_beta 112.58109
_cell_angle_gamma 86.58987
_cell_volume 267.65345
_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 0.16062 0.62162 0.25271 1.00000
Ca2 Ca 0.83938 0.37838 0.74729 1.00000
Ca3 Ca 0.00000 0.00000 0.00000 1.00000
Cd1 Cd 0.65302 0.99241 0.35525 1.00000
Cd2 Cd 0.34698 0.00759 0.64475 1.00000
Pb1 Pb 0.47908 0.69596 0.96506 1.00000
Pb2 Pb 0.13007 0.28791 0.41917 1.00000
Pb3 Pb 0.52092 0.30404 0.03494 1.00000
Pb4 Pb 0.86993 0.71209 0.58083 1.00000
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