PuB5Rh7
Alexandria ALEXAlex-ID: agm003679544 · 空间群: Imm2 (#44)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB5C7_35_spg44
Pu3B2Rh9 B4Rh5 PuB2Rh3
2022-04-10 06:23:55.516792
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003679544).
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 agm003679544
data_agm003679544
_cell_length_a 5.03740
_cell_length_b 6.16226
_cell_length_c 6.16226
_cell_angle_alpha 87.63032
_cell_angle_beta 65.87494
_cell_angle_gamma 65.87494
_cell_volume 157.50591
_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 0.01555 0.98445 0.98445 1.00000
B1 B 0.44102 0.00758 0.47606 1.00000
B2 B 0.07534 0.00758 0.47606 1.00000
B3 B 0.44102 0.47606 0.00758 1.00000
B4 B 0.07534 0.47606 0.00758 1.00000
B5 B 0.70498 0.79502 0.79502 1.00000
Rh1 Rh 0.69170 0.30830 0.30830 1.00000
Rh2 Rh 0.33710 0.66290 0.66290 1.00000
Rh3 Rh 0.92719 0.40895 0.73667 1.00000
Rh4 Rh 0.92719 0.73667 0.40895 1.00000
Rh5 Rh 0.25595 0.24405 0.24405 1.00000
Rh6 Rh 0.55381 0.73576 0.15662 1.00000
Rh7 Rh 0.55381 0.15662 0.73576 1.00000
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