Pm3Sn7Pd4
Alexandria ALEXAlex-ID: agm005698448 · 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
A3B4C7_31_spg12
PmSn2Pd Pm2Sn5Pd3
2023-06-29 17:17:47.841450
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005698448).
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 agm005698448
data_agm005698448
_cell_length_a 4.50220
_cell_length_b 8.89670
_cell_length_c 9.14778
_cell_angle_alpha 68.89514
_cell_angle_beta 75.75424
_cell_angle_gamma 75.34333
_cell_volume 325.79906
_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
Pm1 Pm 0.32630 0.17209 0.17532 1.00000
Pm2 Pm 0.67370 0.82791 0.82468 1.00000
Pm3 Pm 0.00000 0.50000 0.50000 1.00000
Sn1 Sn 0.30979 0.82475 0.55567 1.00000
Sn2 Sn 0.50684 0.22846 0.75786 1.00000
Sn3 Sn 0.83058 0.40436 0.93448 1.00000
Sn4 Sn 0.69021 0.17525 0.44433 1.00000
Sn5 Sn 0.16942 0.59564 0.06552 1.00000
Sn6 Sn 0.00000 0.00000 0.00000 1.00000
Sn7 Sn 0.49316 0.77154 0.24214 1.00000
Pd1 Pd 0.65266 0.46980 0.22489 1.00000
Pd2 Pd 0.34734 0.53020 0.77511 1.00000
Pd3 Pd 0.87376 0.89427 0.35822 1.00000
Pd4 Pd 0.12624 0.10573 0.64178 1.00000
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