NdSn2P2Pd7
Alexandria ALEXAlex-ID: agm004592666 · 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
AB2C2D7_167_spg12
SnPd2 SnPPd5 Nd7P12Pd17 SnPd
2022-06-26 04:21:15.468868
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004592666).
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}
}
晶体结构 3D 渲染
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# CIF generated by HEAS from Alexandria entry agm004592666
data_agm004592666
_cell_length_a 4.40660
_cell_length_b 4.40660
_cell_length_c 11.66489
_cell_angle_alpha 90.16341
_cell_angle_beta 90.16341
_cell_angle_gamma 85.49707
_cell_volume 225.80910
_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
Nd1 Nd 0.00000 0.00000 0.00000 1.00000
Sn1 Sn 0.83961 0.83961 0.39443 1.00000
Sn2 Sn 0.16039 0.16039 0.60557 1.00000
P1 P 0.66492 0.66492 0.82637 1.00000
P2 P 0.33508 0.33508 0.17363 1.00000
Pd1 Pd 0.50000 0.50000 0.00000 1.00000
Pd2 Pd 0.35182 0.35182 0.40496 1.00000
Pd3 Pd 0.64818 0.64818 0.59504 1.00000
Pd4 Pd 0.83795 0.33938 0.24614 1.00000
Pd5 Pd 0.33938 0.83795 0.24614 1.00000
Pd6 Pd 0.66062 0.16205 0.75386 1.00000
Pd7 Pd 0.16205 0.66062 0.75386 1.00000
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