ZrSnPd5
Alexandria ALEXAlex-ID: agm003759481 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC5_332_spg15
ZrPd3 SnPd2
2022-04-19 21:36:12.308467
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003759481).
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 agm003759481
data_agm003759481
_cell_length_a 5.07366
_cell_length_b 5.07366
_cell_length_c 10.04682
_cell_angle_alpha 76.73027
_cell_angle_beta 76.73027
_cell_angle_gamma 97.07202
_cell_volume 240.74355
_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
Zr1 Zr 0.53975 0.46025 0.25000 1.00000
Zr2 Zr 0.46025 0.53975 0.75000 1.00000
Sn1 Sn 0.00000 0.00000 0.00000 1.00000
Sn2 Sn 0.00000 0.00000 0.50000 1.00000
Pd1 Pd 0.46090 0.76434 0.45429 1.00000
Pd2 Pd 0.98744 0.42982 0.64958 1.00000
Pd3 Pd 0.76434 0.46090 0.95429 1.00000
Pd4 Pd 0.89761 0.10239 0.25000 1.00000
Pd5 Pd 0.57018 0.01256 0.85042 1.00000
Pd6 Pd 0.42982 0.98744 0.14958 1.00000
Pd7 Pd 0.10239 0.89761 0.75000 1.00000
Pd8 Pd 0.23566 0.53910 0.04571 1.00000
Pd9 Pd 0.01256 0.57018 0.35042 1.00000
Pd10 Pd 0.53910 0.23566 0.54571 1.00000
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