Na3In3Pb8
Alexandria ALEXAlex-ID: agm005689543 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
A3B3C8_0_spg71
NaIn2 NaPb3 In
2023-06-30 23:46:52.212677
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005689543).
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 agm005689543
data_agm005689543
_cell_length_a 5.36012
_cell_length_b 9.55260
_cell_length_c 9.55260
_cell_angle_alpha 75.17921
_cell_angle_beta 74.05009
_cell_angle_gamma 74.05011
_cell_volume 443.50643
_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
Na1 Na 0.50000 0.50000 0.50000 1.00000
Na2 Na 0.77500 0.22549 0.22549 1.00000
Na3 Na 0.22500 0.77451 0.77451 1.00000
In1 In 0.50000 1.00000 1.00000 1.00000
In2 In 1.00000 0.86053 0.13947 1.00000
In3 In 0.00000 0.13947 0.86053 1.00000
Pb1 Pb 0.64891 0.05531 0.64040 1.00000
Pb2 Pb 0.35109 0.94468 0.35960 1.00000
Pb3 Pb 0.64891 0.64040 0.05531 1.00000
Pb4 Pb 0.35109 0.35960 0.94468 1.00000
Pb5 Pb 0.87776 0.76265 0.48723 1.00000
Pb6 Pb 0.12224 0.23735 0.51277 1.00000
Pb7 Pb 0.87776 0.48723 0.76265 1.00000
Pb8 Pb 0.12224 0.51277 0.23735 1.00000
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