Li3(CdPb2)2
Alexandria ALEXAlex-ID: agm005674460 · 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_1106_spg2
LiCd3 Pb LiPb
2023-06-27 13:14:26.337684
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005674460).
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 agm005674460
data_agm005674460
_cell_length_a 8.91967
_cell_length_b 6.30675
_cell_length_c 8.29963
_cell_angle_alpha 99.72223
_cell_angle_beta 102.51891
_cell_angle_gamma 81.24809
_cell_volume 445.99117
_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
Li1 Li 0.93508 0.67458 0.63950 1.00000
Li2 Li 0.29449 0.09148 0.69535 1.00000
Li3 Li 0.06492 0.32542 0.36050 1.00000
Li4 Li 0.70551 0.90852 0.30465 1.00000
Li5 Li 0.38417 0.66523 0.27633 1.00000
Li6 Li 0.61583 0.33477 0.72367 1.00000
Cd1 Cd 0.71466 0.41437 0.38333 1.00000
Cd2 Cd 0.50755 0.25670 0.04252 1.00000
Cd3 Cd 0.28534 0.58563 0.61667 1.00000
Cd4 Cd 0.49245 0.74330 0.95748 1.00000
Pb1 Pb 0.06078 0.83096 0.35448 1.00000
Pb2 Pb 0.19124 0.03053 0.04906 1.00000
Pb3 Pb 0.93922 0.16904 0.64552 1.00000
Pb4 Pb 0.80876 0.96947 0.95094 1.00000
Pb5 Pb 0.82632 0.49413 0.06860 1.00000
Pb6 Pb 0.41754 0.19207 0.39243 1.00000
Pb7 Pb 0.17368 0.50587 0.93140 1.00000
Pb8 Pb 0.58246 0.80793 0.60757 1.00000
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