Na2InPb6
Alexandria ALEXAlex-ID: agm005656249 · 空间群: P4_2/mnm (#136)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_659_spg136
NaPb3 In
2023-07-08 19:15:52.235507
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005656249).
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 agm005656249
data_agm005656249
_cell_length_a 5.06508
_cell_length_b 10.29676
_cell_length_c 10.29657
_cell_angle_alpha 90.00001
_cell_angle_beta 89.99686
_cell_angle_gamma 89.99999
_cell_volume 537.00622
_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 0.00013 0.33638 0.83638 1.00000
Na2 Na 0.49987 0.83638 0.66362 1.00000
Na3 Na 0.50013 0.16362 0.33638 1.00000
Na4 Na 0.99987 0.66362 0.16362 1.00000
In1 In 0.50000 0.50000 0.00000 1.00000
In2 In 0.00000 0.00000 0.50000 1.00000
Pb1 Pb 0.99998 0.99838 0.17045 1.00000
Pb2 Pb 0.99990 0.67042 0.49839 1.00000
Pb3 Pb 0.99989 0.66718 0.83284 1.00000
Pb4 Pb 0.50011 0.16718 0.66716 1.00000
Pb5 Pb 0.50010 0.17042 0.00161 1.00000
Pb6 Pb 0.50002 0.49838 0.32955 1.00000
Pb7 Pb 0.00002 0.00162 0.82955 1.00000
Pb8 Pb 0.00010 0.32958 0.50161 1.00000
Pb9 Pb 0.00011 0.33282 0.16716 1.00000
Pb10 Pb 0.49989 0.83282 0.33284 1.00000
Pb11 Pb 0.49990 0.82958 0.99839 1.00000
Pb12 Pb 0.49998 0.50162 0.67045 1.00000
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