Nd6Ga3Ni4IrPb
Alexandria ALEXAlex-ID: agm010640264 · 空间群: P-6m2 (#187)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3D4E6_5_spg187
Nd3(GaNi2)2 Nd5IrPb2 Nd2GaIr2 NdGaNi2 NdGaNi
2024-03-17 17:26:55.405420
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm010640264).
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 agm010640264
data_agm010640264
_cell_length_a 9.55121
_cell_length_b 9.55121
_cell_length_c 4.20258
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 120.00000
_cell_volume 332.01969
_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 0.67579 0.83789 0.00000 1.00000
Nd2 Nd 0.16211 0.83789 0.00000 1.00000
Nd3 Nd 0.16211 0.32421 0.00000 1.00000
Nd4 Nd 0.41176 0.20588 0.50000 1.00000
Nd5 Nd 0.79412 0.20588 0.50000 1.00000
Nd6 Nd 0.79412 0.58824 0.50000 1.00000
Ga1 Ga 0.13755 0.56878 0.50000 1.00000
Ga2 Ga 0.43122 0.56878 0.50000 1.00000
Ga3 Ga 0.43122 0.86245 0.50000 1.00000
Ni1 Ni 0.33333 0.66667 0.00000 1.00000
Ni2 Ni 0.97355 0.48678 0.00000 1.00000
Ni3 Ni 0.51322 0.48678 0.00000 1.00000
Ni4 Ni 0.51322 0.02645 0.00000 1.00000
Ir1 Ir 0.66667 0.33333 0.00000 1.00000
Pb1 Pb 0.00000 0.00000 0.50000 1.00000
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