Nd4Pt2Au
Alexandria ALEXAlex-ID: agm003457948 · 空间群: I4_1/amd (#141)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_1125_spg15
Nd2PtAu Nd5Pt3 NdAu
2022-02-18 04:08:53.900721
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003457948).
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 agm003457948
data_agm003457948
_cell_length_a 8.13758
_cell_length_b 8.13873
_cell_length_c 8.14060
_cell_angle_alpha 109.47685
_cell_angle_beta 109.45279
_cell_angle_gamma 109.50039
_cell_volume 414.95249
_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 0.92340 0.23497 0.31194 1.00000
Nd2 Nd 0.32686 0.51503 0.18831 1.00000
Nd3 Nd 0.92302 0.61146 0.68820 1.00000
Nd4 Nd 0.76497 0.07690 0.68825 1.00000
Nd5 Nd 0.38862 0.07679 0.31158 1.00000
Nd6 Nd 0.32669 0.13851 0.81154 1.00000
Nd7 Nd 0.48503 0.67336 0.81201 1.00000
Nd8 Nd 0.86139 0.67296 0.18817 1.00000
Pt1 Pt 0.62483 0.37500 0.74985 1.00000
Pt2 Pt 0.62516 0.87500 0.25016 1.00000
Pt3 Pt 0.62500 0.37484 0.24984 1.00000
Pt4 Pt 0.12500 0.37515 0.75015 1.00000
Au1 Au 0.24973 0.74957 0.50004 1.00000
Au2 Au 0.00030 0.00045 0.99995 1.00000
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