Li(Ca3Pb4)2
Alexandria ALEXAlex-ID: agm071848890 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_404_spg148
LiCa4Pb5 CaPb CaPb3
2024-10-06 16:43:19.289890
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm071848890).
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 agm071848890
data_agm071848890
_cell_length_a 8.33913
_cell_length_b 8.33913
_cell_length_c 8.33913
_cell_angle_alpha 68.20442
_cell_angle_beta 68.20442
_cell_angle_gamma 68.20442
_cell_volume 481.28935
_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 0.00000 0.00000 0.00000 1.00000
Ca1 Ca 0.84621 0.58801 0.33895 1.00000
Ca2 Ca 0.58801 0.33895 0.84621 1.00000
Ca3 Ca 0.33895 0.84621 0.58801 1.00000
Ca4 Ca 0.15379 0.41199 0.66105 1.00000
Ca5 Ca 0.41199 0.66105 0.15379 1.00000
Ca6 Ca 0.66105 0.15379 0.41199 1.00000
Pb1 Pb 0.70816 0.70816 0.70816 1.00000
Pb2 Pb 0.29184 0.29184 0.29184 1.00000
Pb3 Pb 0.14984 0.59183 0.95895 1.00000
Pb4 Pb 0.59183 0.95895 0.14984 1.00000
Pb5 Pb 0.95895 0.14984 0.59183 1.00000
Pb6 Pb 0.85016 0.40817 0.04105 1.00000
Pb7 Pb 0.40817 0.04105 0.85016 1.00000
Pb8 Pb 0.04105 0.85016 0.40817 1.00000
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