PaBeRhN
Alexandria ALEXAlex-ID: agm005209869 · 空间群: P4/nmm (#129)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABCD_7_spg129
Be5Rh3 Pa2N3 Pa2BeRh6 PaN
2022-07-10 09:33:25.618482
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005209869).
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
加载 3D 结构...
# CIF generated by HEAS from Alexandria entry agm005209869
data_agm005209869
_cell_length_a 3.85029
_cell_length_b 3.85029
_cell_length_c 7.40648
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 109.79932
_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 0.00000 0.50000 0.82004 1.00000
Pa2 Pa 0.50000 0.00000 0.17996 1.00000
Be1 Be 0.00000 0.50000 0.33664 1.00000
Be2 Be 0.50000 0.00000 0.66336 1.00000
Rh1 Rh 0.00000 0.00000 0.50000 1.00000
Rh2 Rh 0.50000 0.50000 0.50000 1.00000
N1 N 0.50000 0.00000 0.88396 1.00000
N2 N 0.00000 0.50000 0.11604 1.00000
