Hf4BP
Alexandria ALEXAlex-ID: agm003754530 · 空间群: I4_1md (#109)
基础信息
组成
能量与稳定性
电子结构
其他信息
ABC4_22_spg109
HfB2 Hf3P Hf
2022-04-18 06:43:04.230515
引用参考
The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm003754530).
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 agm003754530
data_agm003754530
_cell_length_a 6.76382
_cell_length_b 6.76382
_cell_length_c 6.76382
_cell_angle_alpha 106.47721
_cell_angle_beta 106.47721
_cell_angle_gamma 115.64107
_cell_volume 236.11282
_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 0.26846 0.96339 0.69493 1.00000
Hf2 Hf 0.73226 0.44323 0.71097 1.00000
Hf3 Hf 0.71340 0.51846 0.19493 1.00000
Hf4 Hf 0.19323 0.98226 0.21097 1.00000
Hf5 Hf 0.32353 0.51846 0.80507 1.00000
Hf6 Hf 0.77129 0.98226 0.78903 1.00000
Hf7 Hf 0.73226 0.02129 0.28903 1.00000
Hf8 Hf 0.26846 0.57353 0.30507 1.00000
B1 B 0.75609 0.75609 0.00000 1.00000
B2 B 0.50609 0.00609 0.50000 1.00000
P1 P 0.24243 0.24243 0.00000 1.00000
P2 P 0.99243 0.49243 0.50000 1.00000
获取直接链接