PaBeRe
Alexandria ALEXAlex-ID: agm005697649 · 空间群: Imma (#74)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC_63_spg74
Pa2Re Be2Re
2023-06-16 22:16:25.426217
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697649).
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 agm005697649
data_agm005697649
_cell_length_a 4.64178
_cell_length_b 5.25302
_cell_length_c 5.25302
_cell_angle_alpha 64.23572
_cell_angle_beta 63.77997
_cell_angle_gamma 63.77997
_cell_volume 98.41438
_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 0.86678 0.38322 0.38322 1.00000
Pa2 Pa 0.13322 0.61678 0.61678 1.00000
Be1 Be 0.00000 0.00000 0.00000 1.00000
Be2 Be 0.50000 0.00000 0.00000 1.00000
Re1 Re 0.50000 0.50000 0.00000 1.00000
Re2 Re 0.50000 0.00000 0.50000 1.00000
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