Nd8P(IrI)3
Alexandria ALEXAlex-ID: agm004701774 · 空间群: R-3m (#166)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C3D8_25_spg166
Nd7Ir3 Nd2PI Nd5Ir3 Nd2IrI
2023-02-12 17:20:42.942159
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004701774).
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 agm004701774
data_agm004701774
_cell_length_a 8.49177
_cell_length_b 8.49061
_cell_length_c 9.26325
_cell_angle_alpha 117.27422
_cell_angle_beta 89.99680
_cell_angle_gamma 119.99602
_cell_volume 490.83359
_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 0.27028 0.54047 0.31054 1.00000
Nd2 Nd 0.72972 0.45953 0.68946 1.00000
Nd3 Nd 0.76592 0.53190 0.31117 1.00000
Nd4 Nd 0.23408 0.46810 0.68883 1.00000
Nd5 Nd 0.76601 0.04540 0.31132 1.00000
Nd6 Nd 0.23399 0.95460 0.68868 1.00000
Nd7 Nd 0.27941 0.04544 0.31139 1.00000
Nd8 Nd 0.72059 0.95456 0.68861 1.00000
P1 P 0.00000 0.00000 0.50000 1.00000
Ir1 Ir 0.50000 0.00000 0.50000 1.00000
Ir2 Ir 0.50000 0.50000 0.50000 1.00000
Ir3 Ir 0.00000 0.50000 0.50000 1.00000
I1 I 0.00000 0.00000 0.00000 1.00000
I2 I 0.00000 0.50000 0.00000 1.00000
I3 I 0.50000 0.50000 0.00000 1.00000
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