PaBeRh3
Alexandria ALEXAlex-ID: agm005756306 · 空间群: I4/m (#87)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC3_1592_spg87
Pa2Be2Rh5 Pa2BeRh6 Be2Rh
2023-07-07 13:24:47.301090
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005756306).
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 agm005756306
data_agm005756306
_cell_length_a 5.46606
_cell_length_b 5.46638
_cell_length_c 6.50351
_cell_angle_alpha 65.14559
_cell_angle_beta 65.14671
_cell_angle_gamma 89.99947
_cell_volume 156.26788
_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
Pa1 Pa 0.80152 0.51301 0.23177 1.00000
Pa2 Pa 0.30168 0.01298 0.23177 1.00000
Be1 Be 0.16003 0.37144 0.51471 1.00000
Be2 Be 0.94319 0.15450 0.94881 1.00000
Rh1 Rh 0.37153 0.58308 0.09156 1.00000
Rh2 Rh 0.23123 0.58309 0.73161 1.00000
Rh3 Rh 0.37169 0.08349 0.73166 1.00000
Rh4 Rh 0.73151 0.44246 0.73186 1.00000
Rh5 Rh 0.73167 0.94290 0.37196 1.00000
Rh6 Rh 0.87199 0.94284 0.73191 1.00000
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