Hf4BeP2
Alexandria ALEXAlex-ID: agm006068720 · 空间群: P2_1/m (#11)
基础信息
组成
能量与稳定性
电子结构
其他信息
AB2C4_982_spg11
Hf2P Hf2BeP
2023-09-02 06:04:43
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm006068720).
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 agm006068720
data_agm006068720
_cell_length_a 5.65121
_cell_length_b 5.78172
_cell_length_c 7.50135
_cell_angle_alpha 77.38089
_cell_angle_beta 90.00000
_cell_angle_gamma 90.00000
_cell_volume 239.17631
_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 0.25000 0.08020 0.93163 1.00000
Be2 Be 0.75000 0.91980 0.06837 1.00000
Hf1 Hf 0.50266 0.81106 0.77396 1.00000
Hf2 Hf 0.25000 0.69273 0.17714 1.00000
Hf3 Hf 0.75000 0.30727 0.82286 1.00000
Hf4 Hf 0.99734 0.81106 0.77396 1.00000
Hf5 Hf 0.75000 0.64346 0.41771 1.00000
Hf6 Hf 0.00266 0.18894 0.22604 1.00000
Hf7 Hf 0.49734 0.18894 0.22604 1.00000
Hf8 Hf 0.25000 0.35654 0.58229 1.00000
P1 P 0.25000 0.43329 0.92425 1.00000
P2 P 0.75000 0.56671 0.07575 1.00000
P3 P 0.75000 0.14633 0.52977 1.00000
P4 P 0.25000 0.85367 0.47023 1.00000
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