La3Sn8Pd3
Alexandria ALEXAlex-ID: agm005686944 · 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
A3B3C8_0_spg71
La2Sn5Pd3 LaSn3
2023-06-29 12:23:37.529877
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005686944).
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 agm005686944
data_agm005686944
_cell_length_a 4.99519
_cell_length_b 9.11906
_cell_length_c 8.80540
_cell_angle_alpha 68.74323
_cell_angle_beta 73.52223
_cell_angle_gamma 74.10429
_cell_volume 351.83031
_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
La1 La 0.29745 0.68734 0.71776 1.00000
La2 La 0.70255 0.31266 0.28224 1.00000
La3 La 0.00000 0.00000 0.00000 1.00000
Sn1 Sn 0.13821 0.14873 0.57485 1.00000
Sn2 Sn 0.86179 0.85127 0.42515 1.00000
Sn3 Sn 0.85267 0.43040 0.86426 1.00000
Sn4 Sn 0.14733 0.56960 0.13574 1.00000
Sn5 Sn 0.49625 0.67831 0.32918 1.00000
Sn6 Sn 0.50375 0.32169 0.67082 1.00000
Sn7 Sn 0.34744 0.04898 0.25613 1.00000
Sn8 Sn 0.65256 0.95102 0.74387 1.00000
Pd1 Pd 0.00000 0.50000 0.50000 1.00000
Pd2 Pd 0.65379 0.68584 0.00657 1.00000
Pd3 Pd 0.34621 0.31416 0.99343 1.00000
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