K5LiPb6
Alexandria ALEXAlex-ID: agm006136199 · 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
AB5C6_127_spg12
K3LiPb4 KPb
2023-08-31 16:22:29.839803
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006136199).
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 agm006136199
data_agm006136199
_cell_length_a 8.98310
_cell_length_b 7.27158
_cell_length_c 8.91724
_cell_angle_alpha 65.93794
_cell_angle_beta 79.81046
_cell_angle_gamma 64.28584
_cell_volume 479.19909
_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
Pb1 Pb 0.70040 0.89599 1.00000 1.00000
Pb2 Pb 0.81261 0.98263 0.28387 1.00000
Pb3 Pb 0.18738 0.73350 0.28387 1.00000
Pb4 Pb 0.18739 0.01737 0.71613 1.00000
Pb5 Pb 0.81262 0.26650 0.71613 1.00000
Pb6 Pb 0.29960 0.10401 0.00000 1.00000
K1 K 0.50000 0.21537 0.56926 1.00000
K2 K 0.00000 0.64114 0.71773 1.00000
K3 K 1.00000 0.35886 0.28227 1.00000
K4 K 0.50000 0.50000 0.00000 1.00000
K5 K 0.50000 0.78463 0.43074 1.00000
Li1 Li 0.00000 0.00000 0.00000 1.00000
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