Th2NpPdRh5
Alexandria ALEXAlex-ID: agm005176993 · 空间群: I4/mcm (#140)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC2D5_231_spg140
ThNpRh6 NpRh Th3Rh5 Th2Pd5Rh
2023-01-19 13:54:13.094239
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005176993).
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 agm005176993
data_agm005176993
_cell_length_a 8.45693
_cell_length_b 8.45693
_cell_length_c 7.96053
_cell_angle_alpha 122.08515
_cell_angle_beta 122.08515
_cell_angle_gamma 90.00000
_cell_volume 375.80294
_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
Th1 Th 0.13677 0.36323 0.00000 1.00000
Th2 Th 0.63677 0.13677 1.00000 1.00000
Th3 Th 0.36323 0.86323 0.00000 1.00000
Th4 Th 0.86323 0.63677 0.00000 1.00000
Np1 Np 0.25000 0.25000 0.50000 1.00000
Np2 Np 0.75000 0.75000 0.50000 1.00000
Pd1 Pd 0.25000 0.75000 0.50000 1.00000
Pd2 Pd 0.75000 0.25000 0.50000 1.00000
Rh1 Rh 0.94597 0.44597 0.27751 1.00000
Rh2 Rh 0.66846 0.16846 0.72249 1.00000
Rh3 Rh 0.05403 0.55403 0.72249 1.00000
Rh4 Rh 0.16846 0.05403 0.72249 1.00000
Rh5 Rh 0.55403 0.66846 0.72249 1.00000
Rh6 Rh 0.83154 0.94597 0.27751 1.00000
Rh7 Rh 0.44597 0.33154 0.27751 1.00000
Rh8 Rh 0.33154 0.83154 0.27751 1.00000
Rh9 Rh 0.50000 0.50000 0.00000 1.00000
Rh10 Rh 0.00000 0.00000 0.00000 1.00000
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