Hf4BeH
Alexandria ALEXAlex-ID: agm003755083 · 空间群: C2/c (#15)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_1202_spg15
HfBe5 Hf HfH
2022-04-18 13:46:48.086144
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003755083).
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 agm003755083
data_agm003755083
_cell_length_a 5.65836
_cell_length_b 5.72910
_cell_length_c 7.40426
_cell_angle_alpha 112.71059
_cell_angle_beta 112.41359
_cell_angle_gamma 90.12027
_cell_volume 201.52779
_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 0.06457 0.21049 0.90517 1.00000
Hf2 Hf 0.79485 0.65979 0.59365 1.00000
Hf3 Hf 0.34060 0.69468 0.90517 1.00000
Hf4 Hf 0.29880 0.93386 0.59365 1.00000
Hf5 Hf 0.70120 0.06614 0.40635 1.00000
Hf6 Hf 0.65940 0.30532 0.09483 1.00000
Hf7 Hf 0.20515 0.34021 0.40635 1.00000
Hf8 Hf 0.93543 0.78951 0.09483 1.00000
Be1 Be 0.37545 0.62545 0.25091 1.00000
Be2 Be 0.62455 0.37455 0.74909 1.00000
H1 H 0.31943 0.06943 0.13886 1.00000
H2 H 0.68057 0.93057 0.86114 1.00000
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