Na4Sn4Pb3
Alexandria ALEXAlex-ID: agm005709014 · 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
A3B4C4_105_spg12
Na7Sn12 NaPb3 NaSn
2023-06-29 22:25:29.250273
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005709014).
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 agm005709014
data_agm005709014
_cell_length_a 3.27317
_cell_length_b 5.39189
_cell_length_c 18.11002
_cell_angle_alpha 82.22666
_cell_angle_beta 79.91357
_cell_angle_gamma 89.97560
_cell_volume 311.69620
_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 0.59541 0.54970 0.90315 1.00000
Na2 Na 0.40456 0.45027 0.09685 1.00000
Na3 Na 0.13751 0.81694 0.36551 1.00000
Na4 Na 0.86246 0.18304 0.63449 1.00000
Sn1 Sn 0.18448 0.09459 0.81649 1.00000
Sn2 Sn 0.53954 0.27005 0.45774 1.00000
Sn3 Sn 0.46043 0.72993 0.54226 1.00000
Sn4 Sn 0.81550 0.90539 0.18351 1.00000
Pb1 Pb 0.26731 0.63799 0.72384 1.00000
Pb2 Pb 0.73266 0.36198 0.27616 1.00000
Pb3 Pb 0.99999 0.99999 1.00000 1.00000
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