BeAl2Fe5B2
Alexandria ALEXAlex-ID: agm005138403 · 空间群: P4/mbm (#127)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C2D5_6_spg127
AlFe Be(FeB)2 Be2Fe Fe2B
2022-07-14 16:05:22.707952
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm005138403).
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}
}
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# CIF generated by HEAS from Alexandria entry agm005138403
data_agm005138403
_cell_length_a 2.75582
_cell_length_b 8.41768
_cell_length_c 8.41768
_cell_angle_alpha 90.00000
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 195.27020
_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
Be1 Be 0.00000 0.00000 0.00000 1.00000
Be2 Be 0.00000 0.50000 0.50000 1.00000
Al1 Al 0.00000 0.67309 0.17309 1.00000
Al2 Al 0.00000 0.32691 0.82691 1.00000
Al3 Al 0.00000 0.17309 0.32691 1.00000
Al4 Al 0.00000 0.82691 0.67309 1.00000
Fe1 Fe 0.50000 0.20352 0.06789 1.00000
Fe2 Fe 0.50000 0.79648 0.93211 1.00000
Fe3 Fe 0.50000 0.06789 0.79648 1.00000
Fe4 Fe 0.50000 0.70352 0.43211 1.00000
Fe5 Fe 0.50000 0.93211 0.20352 1.00000
Fe6 Fe 0.50000 0.29648 0.56789 1.00000
Fe7 Fe 0.50000 0.56789 0.70352 1.00000
Fe8 Fe 0.50000 0.43211 0.29648 1.00000
Fe9 Fe 0.50000 0.50000 0.00000 1.00000
Fe10 Fe 0.50000 0.00000 0.50000 1.00000
B1 B 0.00000 0.12776 0.62776 1.00000
B2 B 0.00000 0.87224 0.37224 1.00000
B3 B 0.00000 0.62776 0.87224 1.00000
B4 B 0.00000 0.37224 0.12776 1.00000
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