Th2Cd(PRh4)3
Alexandria ALEXAlex-ID: agm004499298 · 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
AB2C3D12_106_spg166
Cd2Rh Th2PRh6 Rh PRh2
2022-06-20 21:58:55.982679
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm004499298).
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 agm004499298
data_agm004499298
_cell_length_a 6.83674
_cell_length_b 6.83674
_cell_length_c 6.83674
_cell_angle_alpha 79.99130
_cell_angle_beta 79.99130
_cell_angle_gamma 79.99130
_cell_volume 306.48768
_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 0.61746 0.61746 0.61746 1.00000
Th2 Th 0.38254 0.38254 0.38254 1.00000
Cd1 Cd 0.00000 0.00000 0.00000 1.00000
P1 P 0.50000 0.00000 0.00000 1.00000
P2 P 0.00000 0.50000 0.00000 1.00000
P3 P 0.00000 0.00000 0.50000 1.00000
Rh1 Rh 0.34987 0.34987 0.90653 1.00000
Rh2 Rh 0.82907 0.82907 0.35293 1.00000
Rh3 Rh 0.35293 0.82907 0.82907 1.00000
Rh4 Rh 0.90653 0.34987 0.34987 1.00000
Rh5 Rh 0.82907 0.35293 0.82907 1.00000
Rh6 Rh 0.34987 0.90653 0.34987 1.00000
Rh7 Rh 0.65013 0.65013 0.09347 1.00000
Rh8 Rh 0.17093 0.17093 0.64707 1.00000
Rh9 Rh 0.64707 0.17093 0.17093 1.00000
Rh10 Rh 0.09347 0.65013 0.65013 1.00000
Rh11 Rh 0.17093 0.64707 0.17093 1.00000
Rh12 Rh 0.65013 0.09347 0.65013 1.00000
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