Nd6Pd2Au
Alexandria ALEXAlex-ID: agm005805595 · 空间群: Immm (#71)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C6_1464_spg71
Nd7Pd3 NdPd Nd2Au
2023-07-09 04:14:32.672134
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005805595).
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 agm005805595
data_agm005805595
_cell_length_a 8.75032
_cell_length_b 8.75032
_cell_length_c 8.75031
_cell_angle_alpha 106.36503
_cell_angle_beta 109.32113
_cell_angle_gamma 112.79165
_cell_volume 514.13254
_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 0.54185 0.71829 0.82355 1.00000
Nd2 Nd 0.45815 0.28171 0.17645 1.00000
Nd3 Nd 0.10526 0.28171 0.82355 1.00000
Nd4 Nd 0.89474 0.71829 0.17645 1.00000
Nd5 Nd 0.81094 0.75992 0.57086 1.00000
Nd6 Nd 0.18906 0.24008 0.42914 1.00000
Nd7 Nd 0.18906 0.75992 0.94899 1.00000
Nd8 Nd 0.81094 0.24008 0.05101 1.00000
Nd9 Nd 0.70130 0.37092 0.66961 1.00000
Nd10 Nd 0.29870 0.62908 0.33039 1.00000
Nd11 Nd 0.29870 0.96831 0.66961 1.00000
Nd12 Nd 0.70130 0.03169 0.33039 1.00000
Pd1 Pd 0.50000 0.36843 0.86843 1.00000
Pd2 Pd 0.50000 0.63157 0.13157 1.00000
Pd3 Pd 0.65193 1.00000 0.65193 1.00000
Pd4 Pd 0.34807 0.00000 0.34807 1.00000
Au1 Au 0.00000 0.50000 0.50000 1.00000
Au2 Au 0.00000 0.00000 0.00000 1.00000
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