Pu8Rh6C
Alexandria ALEXAlex-ID: agm072148608 · 空间群: R-3 (#148)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB6C8_179_spg148
PuRh Pu Pu3C2
2024-10-05 15:02:02.431399
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm072148608).
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 agm072148608
data_agm072148608
_cell_length_a 7.18905
_cell_length_b 7.18905
_cell_length_c 7.18905
_cell_angle_alpha 72.63938
_cell_angle_beta 72.63938
_cell_angle_gamma 72.63938
_cell_volume 329.40859
_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
Pu1 Pu 0.67085 0.67085 0.67085 1.00000
Pu2 Pu 0.32915 0.32915 0.32915 1.00000
Pu3 Pu 0.15406 0.67934 0.90099 1.00000
Pu4 Pu 0.67934 0.90099 0.15406 1.00000
Pu5 Pu 0.90099 0.15406 0.67934 1.00000
Pu6 Pu 0.84594 0.32066 0.09901 1.00000
Pu7 Pu 0.32066 0.09901 0.84594 1.00000
Pu8 Pu 0.09901 0.84594 0.32066 1.00000
Rh1 Rh 0.92745 0.52791 0.32032 1.00000
Rh2 Rh 0.52791 0.32032 0.92745 1.00000
Rh3 Rh 0.32032 0.92745 0.52791 1.00000
Rh4 Rh 0.07255 0.47209 0.67968 1.00000
Rh5 Rh 0.47209 0.67968 0.07255 1.00000
Rh6 Rh 0.67968 0.07255 0.47209 1.00000
C1 C 0.00000 0.00000 0.00000 1.00000
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