Pm2SiPd6
Alexandria ALEXAlex-ID: agm017201299 · 空间群: Fm-3m (#225)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_322_spg12
Pm2SiPd6
2024-11-01 07:28:27.929328
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm017201299).
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 agm017201299
data_agm017201299
_cell_length_a 6.18699
_cell_length_b 6.18699
_cell_length_c 6.18699
_cell_angle_alpha 60.00000
_cell_angle_beta 60.00000
_cell_angle_gamma 60.00000
_cell_volume 167.46493
_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 0.25000 0.25000 0.25000 1.00000
Pm2 Pm 0.75000 0.75000 0.75000 1.00000
Si1 Si 0.00000 0.00000 0.00000 1.00000
Pd1 Pd 0.72974 0.27026 0.72974 1.00000
Pd2 Pd 0.27026 0.27026 0.72974 1.00000
Pd3 Pd 0.72974 0.72974 0.27026 1.00000
Pd4 Pd 0.27026 0.72974 0.72974 1.00000
Pd5 Pd 0.72974 0.27026 0.27026 1.00000
Pd6 Pd 0.27026 0.72974 0.27026 1.00000
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