Hf3Be8Fe
Alexandria ALEXAlex-ID: agm003587136 · 空间群: R3m (#160)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB3C8_29_spg160
HfBe4Fe HfBe5 Hf
2022-04-03 09:03:28.797179
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003587136).
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 agm003587136
data_agm003587136
_cell_length_a 4.58458
_cell_length_b 4.58458
_cell_length_c 8.11437
_cell_angle_alpha 73.59070
_cell_angle_beta 73.59070
_cell_angle_gamma 60.00000
_cell_volume 139.62211
_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
Hf1 Hf 0.37735 0.37735 0.86795 1.00000
Hf2 Hf 0.99225 0.99225 0.02324 1.00000
Hf3 Hf 0.50456 0.50456 0.48632 1.00000
Be1 Be 0.93613 0.43300 0.19787 1.00000
Be2 Be 0.44294 0.93950 0.67807 1.00000
Be3 Be 0.43300 0.43300 0.19787 1.00000
Be4 Be 0.93950 0.93950 0.67807 1.00000
Be5 Be 0.18775 0.18775 0.43675 1.00000
Be6 Be 0.68724 0.68724 0.93829 1.00000
Be7 Be 0.43300 0.93613 0.19787 1.00000
Be8 Be 0.93950 0.44294 0.67807 1.00000
Fe1 Fe 0.87678 0.87678 0.36966 1.00000
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