PaBeFe
Alexandria ALEXAlex-ID: agm005697701 · 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_1865_spg46
Pa2Fe Be2Fe
2023-06-16 22:01:45.165928
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005697701).
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 agm005697701
data_agm005697701
_cell_length_a 4.26965
_cell_length_b 5.04040
_cell_length_c 5.04040
_cell_angle_alpha 64.46340
_cell_angle_beta 64.94153
_cell_angle_gamma 64.94153
_cell_volume 84.72370
_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 0.87796 0.37204 0.37204 1.00000
Pa2 Pa 0.12204 0.62796 0.62796 1.00000
Be1 Be 0.00000 0.00000 0.00000 1.00000
Be2 Be 0.50000 0.00000 0.00000 1.00000
Fe1 Fe 0.50000 0.50000 0.00000 1.00000
Fe2 Fe 0.50000 0.00000 0.50000 1.00000
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